Entering Link 1 = C:\G16W\l1.exe PID= 14264. 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 15-May-2026 ****************************************** %mem=2GB %chk=H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Ion-pair interaction C ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 10.98276 -8.61172 1.30261 C 11.41485 -7.26744 1.04749 H 8.23635 -6.944 1.40454 H 8.88909 -9.37946 1.68397 H 11.61476 -9.49198 1.353 H 12.43429 -6.9423 0.86906 C 9.16685 -7.2566 1.33259 N 10.27352 -6.45383 1.0719 N 9.59208 -8.57423 1.4744 C 10.13987 -5.0035 0.87296 H 9.49986 -4.81575 0.03628 H 9.71835 -4.56041 1.75096 H 11.10412 -4.57867 0.68683 Cl 6.34935 -6.27233 1.63739 Add virtual bond connecting atoms Cl14 and H3 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 estimate D2E/DX2 ! ! R2 R(1,5) 1.0848 estimate D2E/DX2 ! ! R3 R(1,9) 1.4018 estimate D2E/DX2 ! ! R4 R(2,6) 1.0848 estimate D2E/DX2 ! ! R5 R(2,8) 1.4018 estimate D2E/DX2 ! ! R6 R(3,7) 0.9842 estimate D2E/DX2 ! ! R7 R(3,14) 2.0165 estimate D2E/DX2 ! ! R8 R(4,9) 1.0893 estimate D2E/DX2 ! ! R9 R(7,8) 1.3918 estimate D2E/DX2 ! ! R10 R(7,9) 1.3918 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 ! ! A1 A(2,1,5) 126.372 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.1873 estimate D2E/DX2 ! ! A3 A(5,1,9) 126.4408 estimate D2E/DX2 ! ! A4 A(1,2,6) 126.3724 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1858 estimate D2E/DX2 ! ! A6 A(6,2,8) 126.4419 estimate D2E/DX2 ! ! A7 A(3,7,8) 125.6078 estimate D2E/DX2 ! ! A8 A(3,7,9) 125.5966 estimate D2E/DX2 ! ! A9 A(8,7,9) 108.7956 estimate D2E/DX2 ! ! A10 A(2,8,7) 108.4137 estimate D2E/DX2 ! ! A11 A(2,8,10) 130.1121 estimate D2E/DX2 ! ! A12 A(7,8,10) 121.4742 estimate D2E/DX2 ! ! A13 A(1,9,4) 130.0976 estimate D2E/DX2 ! ! A14 A(1,9,7) 108.4177 estimate D2E/DX2 ! ! A15 A(4,9,7) 121.4847 estimate D2E/DX2 ! ! A16 A(8,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(8,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A22 L(7,3,14,11,-1) 180.2672 estimate D2E/DX2 ! ! A23 L(7,3,14,11,-2) 182.6963 estimate D2E/DX2 ! ! D1 D(5,1,2,6) 0.0033 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 179.9972 estimate D2E/DX2 ! ! D3 D(9,1,2,6) -179.9984 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0044 estimate D2E/DX2 ! ! D5 D(2,1,9,4) -179.9933 estimate D2E/DX2 ! ! D6 D(2,1,9,7) 0.0004 estimate D2E/DX2 ! ! D7 D(5,1,9,4) 0.0051 estimate D2E/DX2 ! ! D8 D(5,1,9,7) 179.9987 estimate D2E/DX2 ! ! D9 D(1,2,8,7) 0.0069 estimate D2E/DX2 ! ! D10 D(1,2,8,10) -179.9922 estimate D2E/DX2 ! ! D11 D(6,2,8,7) -179.9992 estimate D2E/DX2 ! ! D12 D(6,2,8,10) 0.0018 estimate D2E/DX2 ! ! D13 D(3,7,8,2) -179.9874 estimate D2E/DX2 ! ! D14 D(3,7,8,10) 0.0117 estimate D2E/DX2 ! ! D15 D(9,7,8,2) -0.0067 estimate D2E/DX2 ! ! D16 D(9,7,8,10) 179.9924 estimate D2E/DX2 ! ! D17 D(3,7,9,1) 179.9846 estimate D2E/DX2 ! ! D18 D(3,7,9,4) -0.0211 estimate D2E/DX2 ! ! D19 D(8,7,9,1) 0.0039 estimate D2E/DX2 ! ! D20 D(8,7,9,4) 179.9982 estimate D2E/DX2 ! ! D21 D(2,8,10,11) 119.9927 estimate D2E/DX2 ! ! D22 D(2,8,10,12) -120.0073 estimate D2E/DX2 ! ! D23 D(2,8,10,13) -0.0073 estimate D2E/DX2 ! ! D24 D(7,8,10,11) -60.0062 estimate D2E/DX2 ! ! D25 D(7,8,10,12) 59.9938 estimate D2E/DX2 ! ! D26 D(7,8,10,13) 179.9938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.982759 -8.611716 1.302609 2 6 0 11.414848 -7.267444 1.047491 3 1 0 8.236346 -6.944004 1.404537 4 1 0 8.889093 -9.379462 1.683973 5 1 0 11.614761 -9.491981 1.352996 6 1 0 12.434291 -6.942301 0.869065 7 6 0 9.166848 -7.256598 1.332587 8 7 0 10.273524 -6.453834 1.071901 9 7 0 9.592081 -8.574234 1.474405 10 6 0 10.139869 -5.003504 0.872959 11 1 0 9.499859 -4.815748 0.036278 12 1 0 9.718345 -4.560410 1.750960 13 1 0 11.104117 -4.578671 0.686830 14 17 0 6.349345 -6.272332 1.637386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434871 0.000000 3 H 3.214721 3.214805 0.000000 4 H 2.262368 3.353382 2.536851 0.000000 5 H 1.084819 2.254300 4.231847 2.747995 0.000000 6 H 2.254297 1.084811 4.231958 4.378613 2.721523 7 C 2.266005 2.266033 0.984238 2.169602 3.315062 8 N 2.283133 1.401848 2.121557 3.294021 3.332907 9 N 1.401750 2.283076 2.121449 1.089267 2.224463 10 C 3.730182 2.604123 2.769750 4.622899 4.748913 11 H 4.267547 3.271169 2.828087 4.890339 5.298464 12 H 4.267651 3.271242 2.828048 4.890338 5.298600 13 H 4.081589 2.730591 3.786028 5.380354 4.984491 14 Cl 5.201280 5.195916 2.016466 4.013321 6.178319 6 7 8 9 10 6 H 0.000000 7 C 3.315090 0.000000 8 N 2.224558 1.391804 0.000000 9 N 3.332836 1.391798 2.263287 0.000000 10 C 3.003884 2.496890 1.470000 3.662229 0.000000 11 H 3.718421 2.783714 2.086720 4.025286 1.070000 12 H 3.718535 2.783633 2.086720 4.025321 1.070000 13 H 2.718330 3.367685 2.086720 4.344082 1.070000 14 Cl 6.169744 3.000000 3.968865 3.980031 4.069686 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 3.822424 3.780706 5.136136 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 -2.217649 -1.144962 -0.012266 2 6 0 -2.268856 0.288978 -0.019216 3 1 0 0.887885 -0.316079 0.042912 4 1 0 -0.405298 -2.498521 0.027376 5 1 0 -3.067457 -1.819117 -0.025461 6 1 0 -3.164573 0.900641 -0.038593 7 6 0 -0.095552 -0.351145 0.024343 8 7 0 -0.945472 0.750823 0.003851 9 7 0 -0.864803 -1.511000 0.014708 10 6 0 -0.421624 2.124309 0.008168 11 1 0 0.160107 2.281387 0.892372 12 1 0 0.193231 2.274245 -0.854603 13 1 0 -1.236905 2.817045 -0.010122 14 17 0 2.901589 -0.224791 -0.009998 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4990363 1.0906023 0.8357520 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 331.4491900038 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.28D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.642465152 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0056 ********************************************************************** 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 -- -100.62062 -14.40026 -14.39958 -10.24801 -10.24202 Alpha occ. eigenvalues -- -10.24014 -10.20396 -9.18598 -6.95339 -6.95242 Alpha occ. eigenvalues -- -6.95221 -1.09429 -0.98289 -0.82740 -0.78548 Alpha occ. eigenvalues -- -0.69280 -0.66170 -0.63471 -0.60701 -0.53903 Alpha occ. eigenvalues -- -0.52694 -0.52554 -0.50579 -0.48959 -0.46305 Alpha occ. eigenvalues -- -0.45292 -0.36351 -0.29787 -0.15991 -0.15481 Alpha occ. eigenvalues -- -0.15354 Alpha virt. eigenvalues -- -0.05567 -0.03322 0.02182 0.08324 0.09786 Alpha virt. eigenvalues -- 0.10097 0.11629 0.12711 0.16837 0.17064 Alpha virt. eigenvalues -- 0.18814 0.25703 0.29902 0.36244 0.37808 Alpha virt. eigenvalues -- 0.56956 0.58652 0.61277 0.62717 0.64308 Alpha virt. eigenvalues -- 0.67409 0.67691 0.68962 0.72574 0.74581 Alpha virt. eigenvalues -- 0.75381 0.76752 0.78706 0.82089 0.86419 Alpha virt. eigenvalues -- 0.89267 0.94468 0.97402 0.99888 1.00879 Alpha virt. eigenvalues -- 1.05259 1.06072 1.11588 1.16814 1.18669 Alpha virt. eigenvalues -- 1.30847 1.44844 1.49083 1.61015 1.66763 Alpha virt. eigenvalues -- 1.70220 1.74505 1.89438 2.61278 2.65486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977914 0.554588 -0.000086 -0.015117 0.375598 -0.026141 2 C 0.554588 4.966863 -0.000924 0.002168 -0.026499 0.374724 3 H -0.000086 -0.000924 0.384607 0.002188 0.000013 0.000011 4 H -0.015117 0.002168 0.002188 0.325520 -0.000586 -0.000024 5 H 0.375598 -0.026499 0.000013 -0.000586 0.419484 -0.000723 6 H -0.026141 0.374724 0.000011 -0.000024 -0.000723 0.420800 7 C -0.121700 -0.127156 0.094573 -0.024434 0.002593 0.002600 8 N -0.052655 0.272011 -0.015866 0.001898 0.002220 -0.026739 9 N 0.261023 -0.050973 -0.016186 0.316387 -0.026209 0.002187 10 C 0.002493 -0.025086 0.002159 -0.000023 -0.000027 -0.000216 11 H -0.000089 0.000956 0.000104 -0.000001 0.000001 0.000003 12 H -0.000088 0.000919 0.000131 -0.000001 0.000001 0.000006 13 H 0.000161 -0.003181 0.000119 0.000001 0.000001 0.000896 14 Cl -0.000066 -0.000090 0.177221 0.000985 0.000001 0.000001 7 8 9 10 11 12 1 C -0.121700 -0.052655 0.261023 0.002493 -0.000089 -0.000088 2 C -0.127156 0.272011 -0.050973 -0.025086 0.000956 0.000919 3 H 0.094573 -0.015866 -0.016186 0.002159 0.000104 0.000131 4 H -0.024434 0.001898 0.316387 -0.000023 -0.000001 -0.000001 5 H 0.002593 0.002220 -0.026209 -0.000027 0.000001 0.000001 6 H 0.002600 -0.026739 0.002187 -0.000216 0.000003 0.000006 7 C 5.282811 0.334510 0.323557 -0.048714 -0.001751 -0.001762 8 N 0.334510 7.090116 -0.065975 0.209460 -0.030650 -0.030607 9 N 0.323557 -0.065975 6.943764 0.001648 0.000047 0.000050 10 C -0.048714 0.209460 0.001648 5.170027 0.365668 0.364772 11 H -0.001751 -0.030650 0.000047 0.365668 0.431111 -0.024443 12 H -0.001762 -0.030607 0.000050 0.364772 -0.024443 0.428765 13 H 0.002909 -0.026097 -0.000061 0.359571 -0.024038 -0.023669 14 Cl -0.100479 0.000105 0.000228 0.000305 0.001120 0.001524 13 14 1 C 0.000161 -0.000066 2 C -0.003181 -0.000090 3 H 0.000119 0.177221 4 H 0.000001 0.000985 5 H 0.000001 0.000001 6 H 0.000896 0.000001 7 C 0.002909 -0.100479 8 N -0.026097 0.000105 9 N -0.000061 0.000228 10 C 0.359571 0.000305 11 H -0.024038 0.001120 12 H -0.023669 0.001524 13 H 0.484129 0.000041 14 Cl 0.000041 17.719447 Mulliken charges: 1 1 C 0.044163 2 C 0.061683 3 H 0.371937 4 H 0.391038 5 H 0.254133 6 H 0.252616 7 C 0.382445 8 N -0.661732 9 N -0.689486 10 C -0.402037 11 H 0.281961 12 H 0.284403 13 H 0.229219 14 Cl -0.800344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298296 2 C 0.314299 7 C 0.754382 8 N -0.661732 9 N -0.298448 10 C 0.393546 14 Cl -0.800344 Electronic spatial extent (au): = 1279.1579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.9203 Y= 0.1869 Z= 0.0810 Tot= 13.9217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9241 YY= -32.5872 ZZ= -52.0796 XY= 3.5340 XZ= 0.2990 YZ= -0.1001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3938 YY= 19.9431 ZZ= 0.4507 XY= 3.5340 XZ= 0.2990 YZ= -0.1001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -138.0220 YYY= -9.6740 ZZZ= 0.2092 XYY= -16.9575 XXY= 4.9811 XXZ= -0.2033 XZZ= 1.6544 YZZ= 2.7412 YYZ= 0.2616 XYZ= -0.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1402.0922 YYYY= -317.4972 ZZZZ= -57.3970 XXXY= 34.0781 XXXZ= 2.9108 YYYX= 13.2658 YYYZ= -0.6859 ZZZX= -0.0493 ZZZY= 0.0625 XXYY= -249.4054 XXZZ= -229.2761 YYZZ= -81.0031 XXYZ= -0.1593 YYXZ= 0.3344 ZZXY= 0.4821 N-N= 3.314491900038D+02 E-N=-2.365957958034D+03 KE= 7.186115321378D+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 0.018046840 0.039700253 -0.008149391 2 6 -0.014638601 -0.047166753 0.008928050 3 1 -0.101651306 0.034556643 0.008417551 4 1 0.034149192 0.035576267 -0.009600339 5 1 -0.008214959 0.003489503 0.000581832 6 1 -0.008533135 0.002748905 0.000727748 7 6 0.124233850 -0.044809607 -0.010421217 8 7 -0.022763738 -0.049541036 0.010391918 9 7 -0.019824461 0.015831425 0.000280904 10 6 0.004590336 -0.002789101 -0.000131392 11 1 -0.010462655 0.001865795 -0.010893558 12 1 -0.007742537 0.005163074 0.012184227 13 1 0.014707535 0.003649103 -0.002449757 14 17 -0.001896361 0.001725529 0.000133421 ------------------------------------------------------------------- Cartesian Forces: Max 0.124233850 RMS 0.031161009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110039401 RMS 0.019163287 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00766 0.01280 0.01643 Eigenvalues --- 0.01654 0.01673 0.01726 0.01757 0.01800 Eigenvalues --- 0.05545 0.07537 0.07537 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.23193 0.25000 0.34897 0.35418 Eigenvalues --- 0.35419 0.35740 0.37230 0.37230 0.37230 Eigenvalues --- 0.37658 0.40582 0.44231 0.45698 0.46623 Eigenvalues --- 0.50570 RFO step: Lambda=-4.82545162D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.06103808 RMS(Int)= 0.00120277 Iteration 2 RMS(Cart)= 0.00142938 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 -0.05822 0.00000 -0.11575 -0.11571 2.59580 R2 2.05001 -0.00759 0.00000 -0.01703 -0.01703 2.03298 R3 2.64892 -0.01026 0.00000 -0.01876 -0.01873 2.63019 R4 2.05000 -0.00731 0.00000 -0.01641 -0.01641 2.03358 R5 2.64911 -0.00787 0.00000 -0.01349 -0.01349 2.63562 R6 1.85994 0.11004 0.00000 0.17938 0.17938 2.03932 R7 3.81057 0.00236 0.00000 0.02059 0.02059 3.83116 R8 2.05842 -0.05019 0.00000 -0.11409 -0.11409 1.94433 R9 2.63013 -0.03991 0.00000 -0.06979 -0.06983 2.56030 R10 2.63012 -0.03813 0.00000 -0.06727 -0.06729 2.56283 R11 2.77790 0.00785 0.00000 0.01748 0.01748 2.79537 R12 2.02201 0.01513 0.00000 0.03249 0.03249 2.05449 R13 2.02201 0.01519 0.00000 0.03261 0.03261 2.05462 R14 2.02201 0.01513 0.00000 0.03249 0.03249 2.05449 A1 2.20561 0.00839 0.00000 0.03223 0.03220 2.23781 A2 1.87077 -0.00708 0.00000 -0.02240 -0.02234 1.84843 A3 2.20681 -0.00131 0.00000 -0.00983 -0.00986 2.19695 A4 2.20561 0.00629 0.00000 0.02480 0.02478 2.23039 A5 1.87074 -0.00184 0.00000 -0.00307 -0.00304 1.86771 A6 2.20683 -0.00444 0.00000 -0.02173 -0.02174 2.18508 A7 2.19227 0.00429 0.00000 0.01201 0.01203 2.20430 A8 2.19207 0.01054 0.00000 0.03913 0.03915 2.23123 A9 1.89884 -0.01483 0.00000 -0.05114 -0.05120 1.84764 A10 1.89218 0.00992 0.00000 0.03134 0.03130 1.92348 A11 2.27088 -0.00817 0.00000 -0.02539 -0.02537 2.24552 A12 2.12012 -0.00175 0.00000 -0.00595 -0.00593 2.11419 A13 2.27063 -0.00931 0.00000 -0.03302 -0.03303 2.23761 A14 1.89225 0.01382 0.00000 0.04527 0.04527 1.93752 A15 2.12031 -0.00452 0.00000 -0.01225 -0.01225 2.10806 A16 1.91063 -0.00067 0.00000 -0.00355 -0.00357 1.90706 A17 1.91063 -0.00087 0.00000 -0.00436 -0.00438 1.90625 A18 1.91063 -0.00290 0.00000 -0.01137 -0.01138 1.89925 A19 1.91063 -0.00025 0.00000 -0.00353 -0.00356 1.90708 A20 1.91063 0.00227 0.00000 0.01101 0.01100 1.92163 A21 1.91063 0.00243 0.00000 0.01179 0.01178 1.92241 A22 3.14626 -0.00358 0.00000 -0.06389 -0.06389 3.08237 A23 3.18865 0.00128 0.00000 0.02288 0.02288 3.21153 D1 0.00006 0.00001 0.00000 0.00008 0.00009 0.00015 D2 3.14154 0.00009 0.00000 0.00120 0.00123 -3.14041 D3 -3.14156 -0.00008 0.00000 -0.00112 -0.00115 3.14047 D4 -0.00008 0.00000 0.00000 0.00001 0.00000 -0.00008 D5 -3.14148 0.00014 0.00000 0.00188 0.00190 -3.13958 D6 0.00001 0.00004 0.00000 0.00059 0.00061 0.00062 D7 0.00009 0.00005 0.00000 0.00068 0.00070 0.00079 D8 3.14157 -0.00004 0.00000 -0.00060 -0.00059 3.14098 D9 0.00012 -0.00005 0.00000 -0.00060 -0.00060 -0.00048 D10 -3.14146 -0.00011 0.00000 -0.00160 -0.00159 3.14014 D11 -3.14158 0.00004 0.00000 0.00053 0.00051 -3.14107 D12 0.00003 -0.00003 0.00000 -0.00047 -0.00048 -0.00045 D13 -3.14137 -0.00035 0.00000 -0.00486 -0.00482 3.13699 D14 0.00020 -0.00029 0.00000 -0.00397 -0.00391 -0.00371 D15 -0.00012 0.00007 0.00000 0.00098 0.00096 0.00084 D16 3.14146 0.00013 0.00000 0.00188 0.00186 -3.13986 D17 3.14132 0.00035 0.00000 0.00486 0.00492 -3.13694 D18 -0.00037 0.00027 0.00000 0.00370 0.00374 0.00337 D19 0.00007 -0.00007 0.00000 -0.00098 -0.00097 -0.00090 D20 3.14156 -0.00016 0.00000 -0.00214 -0.00215 3.13942 D21 2.09427 0.00060 0.00000 0.00421 0.00419 2.09846 D22 -2.09452 -0.00065 0.00000 -0.00496 -0.00496 -2.09949 D23 -0.00013 0.00001 0.00000 -0.00014 -0.00015 -0.00028 D24 -1.04731 0.00053 0.00000 0.00310 0.00310 -1.04421 D25 1.04709 -0.00073 0.00000 -0.00607 -0.00605 1.04104 D26 3.14148 -0.00007 0.00000 -0.00125 -0.00124 3.14024 Item Value Threshold Converged? Maximum Force 0.110039 0.000450 NO RMS Force 0.019163 0.000300 NO Maximum Displacement 0.257377 0.001800 NO RMS Displacement 0.060540 0.001200 NO Predicted change in Energy=-2.607620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.019333 -8.588907 1.294047 2 6 0 11.410156 -7.294490 1.051911 3 1 0 8.152003 -6.936665 1.413282 4 1 0 8.996598 -9.324618 1.660805 5 1 0 11.633604 -9.470400 1.348803 6 1 0 12.406300 -6.928988 0.872603 7 6 0 9.172332 -7.278457 1.331439 8 7 0 10.258414 -6.508424 1.080243 9 7 0 9.638354 -8.545351 1.462024 10 6 0 10.131077 -5.048258 0.880548 11 1 0 9.480136 -4.857812 0.030847 12 1 0 9.697436 -4.601565 1.771921 13 1 0 11.118317 -4.632170 0.695583 14 17 0 6.302025 -6.136134 1.629920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373640 0.000000 3 H 3.311449 3.297603 0.000000 4 H 2.183401 3.212076 2.544981 0.000000 5 H 1.075806 2.207410 4.306450 2.659399 0.000000 6 H 2.203775 1.076126 4.288524 4.241035 2.698630 7 C 2.264970 2.255271 1.079162 2.079937 3.295873 8 N 2.225560 1.394708 2.175149 3.140093 3.276672 9 N 1.391839 2.207289 2.190772 1.028894 2.202171 10 C 3.673714 2.590553 2.786866 4.492560 4.693846 11 H 4.229169 3.271841 2.827843 4.779428 5.258365 12 H 4.227844 3.271646 2.823061 4.776060 5.256742 13 H 4.002965 2.701867 3.824239 5.239505 4.909246 14 Cl 5.327466 5.269619 2.027363 4.174698 6.294608 6 7 8 9 10 6 H 0.000000 7 C 3.284998 0.000000 8 N 2.198500 1.354853 0.000000 9 N 3.259075 1.356189 2.163170 0.000000 10 C 2.951923 2.469065 1.479248 3.579182 0.000000 11 H 3.682494 2.765105 2.105105 3.958692 1.087191 12 H 3.682881 2.763242 2.104572 3.956383 1.087255 13 H 2.639245 3.345745 2.099458 4.253317 1.087191 14 Cl 6.201961 3.103652 4.011703 4.118690 4.050515 11 12 13 14 11 H 0.000000 12 H 1.773194 0.000000 13 H 1.782252 1.782790 0.000000 14 Cl 3.780414 3.728791 5.131429 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 -2.303037 -1.048029 -0.014540 2 6 0 -2.274910 0.325309 -0.021002 3 1 0 0.942575 -0.393922 0.047455 4 1 0 -0.602123 -2.416396 0.026678 5 1 0 -3.161511 -1.696204 -0.030356 6 1 0 -3.111416 1.001931 -0.043044 7 6 0 -0.136410 -0.389268 0.028481 8 7 0 -0.933449 0.706095 0.005399 9 7 0 -0.972886 -1.456691 0.015569 10 6 0 -0.359823 2.069590 0.008841 11 1 0 0.236387 2.205679 0.907728 12 1 0 0.275255 2.192929 -0.864994 13 1 0 -1.172108 2.791857 -0.013661 14 17 0 2.963669 -0.245724 -0.011015 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7293926 1.0450178 0.8205713 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 332.9435048374 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.92D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000233 0.000094 0.010949 Ang= -1.26 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.667867109 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0053 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 0.007071411 0.009822024 -0.002205177 2 6 0.001750826 -0.011328813 0.001563578 3 1 -0.027864266 0.009673523 0.003150220 4 1 0.010190054 0.005403153 -0.002124629 5 1 -0.004374271 -0.001030801 0.000713192 6 1 -0.002980551 0.003907565 -0.000205845 7 6 0.036211175 -0.013608373 -0.003613658 8 7 -0.010108839 -0.001972395 0.001539569 9 7 -0.017539920 -0.005167144 0.003019790 10 6 0.004382721 0.003590207 -0.001006123 11 1 -0.002195510 0.000299318 -0.001372044 12 1 -0.002014356 0.000678339 0.001711248 13 1 0.002348991 0.000475031 -0.000359656 14 17 0.005122537 -0.000741634 -0.000810466 ------------------------------------------------------------------- Cartesian Forces: Max 0.036211175 RMS 0.008983632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024502412 RMS 0.004247992 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-2.61D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0093D-01 Trust test= 9.74D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00766 0.01289 0.01643 Eigenvalues --- 0.01654 0.01673 0.01728 0.01755 0.01800 Eigenvalues --- 0.05568 0.07601 0.07612 0.15490 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.22401 0.23936 0.24860 0.34695 0.35408 Eigenvalues --- 0.35419 0.35701 0.37230 0.37230 0.37265 Eigenvalues --- 0.38476 0.40156 0.44391 0.46596 0.47185 Eigenvalues --- 0.48850 RFO step: Lambda=-6.78687194D-03 EMin= 2.28527391D-03 Quartic linear search produced a step of 0.22651. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.10833087 RMS(Int)= 0.03901851 Iteration 2 RMS(Cart)= 0.08592503 RMS(Int)= 0.01385687 Iteration 3 RMS(Cart)= 0.03881342 RMS(Int)= 0.00161322 Iteration 4 RMS(Cart)= 0.00157369 RMS(Int)= 0.00004628 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00004628 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59580 -0.00625 -0.02621 0.00082 -0.02540 2.57041 R2 2.03298 -0.00162 -0.00386 -0.00197 -0.00582 2.02715 R3 2.63019 0.00177 -0.00424 0.00627 0.00203 2.63223 R4 2.03358 -0.00140 -0.00372 -0.00149 -0.00520 2.02838 R5 2.63562 0.00041 -0.00306 0.00228 -0.00079 2.63483 R6 2.03932 0.02450 0.04063 0.02197 0.06260 2.10192 R7 3.83116 -0.00505 0.00466 -0.07842 -0.07376 3.75740 R8 1.94433 -0.01086 -0.02584 -0.01363 -0.03947 1.90486 R9 2.56030 -0.00549 -0.01582 -0.00248 -0.01830 2.54201 R10 2.56283 -0.00452 -0.01524 -0.00054 -0.01578 2.54705 R11 2.79537 0.00489 0.00396 0.01013 0.01408 2.80946 R12 2.05449 0.00248 0.00736 0.00193 0.00929 2.06378 R13 2.05462 0.00248 0.00739 0.00193 0.00932 2.06393 R14 2.05449 0.00238 0.00736 0.00168 0.00904 2.06353 A1 2.23781 0.00367 0.00729 0.01604 0.02333 2.26114 A2 1.84843 0.00131 -0.00506 0.00960 0.00455 1.85298 A3 2.19695 -0.00498 -0.00223 -0.02565 -0.02788 2.16907 A4 2.23039 0.00480 0.00561 0.02284 0.02846 2.25885 A5 1.86771 0.00000 -0.00069 0.00057 -0.00013 1.86758 A6 2.18508 -0.00479 -0.00493 -0.02340 -0.02833 2.15676 A7 2.20430 -0.00566 0.00273 -0.02933 -0.02662 2.17768 A8 2.23123 0.00200 0.00887 0.00899 0.01782 2.24905 A9 1.84764 0.00366 -0.01160 0.02029 0.00869 1.85633 A10 1.92348 -0.00159 0.00709 -0.01109 -0.00401 1.91947 A11 2.24552 -0.00305 -0.00575 -0.00694 -0.01269 2.23283 A12 2.11419 0.00464 -0.00134 0.01803 0.01669 2.13088 A13 2.23761 -0.00262 -0.00748 -0.01257 -0.02006 2.21754 A14 1.93752 -0.00337 0.01025 -0.01937 -0.00910 1.92842 A15 2.10806 0.00599 -0.00277 0.03193 0.02915 2.13721 A16 1.90706 -0.00027 -0.00081 -0.00191 -0.00273 1.90433 A17 1.90625 -0.00033 -0.00099 -0.00196 -0.00297 1.90329 A18 1.89925 -0.00030 -0.00258 0.00166 -0.00093 1.89832 A19 1.90708 -0.00050 -0.00081 -0.00561 -0.00645 1.90063 A20 1.92163 0.00064 0.00249 0.00354 0.00602 1.92766 A21 1.92241 0.00074 0.00267 0.00424 0.00690 1.92932 A22 3.08237 -0.00505 -0.01447 -0.47091 -0.48538 2.59699 A23 3.21153 0.00155 0.00518 0.14233 0.14751 3.35904 D1 0.00015 0.00001 0.00002 0.00017 0.00022 0.00036 D2 -3.14041 0.00003 0.00028 0.00071 0.00100 -3.13941 D3 3.14047 -0.00002 -0.00026 -0.00056 -0.00084 3.13964 D4 -0.00008 0.00000 0.00000 -0.00002 -0.00005 -0.00013 D5 -3.13958 0.00008 0.00043 0.00245 0.00289 -3.13669 D6 0.00062 -0.00001 0.00014 -0.00036 -0.00020 0.00042 D7 0.00079 0.00005 0.00016 0.00178 0.00195 0.00274 D8 3.14098 -0.00003 -0.00013 -0.00103 -0.00114 3.13985 D9 -0.00048 0.00000 -0.00013 0.00039 0.00028 -0.00019 D10 3.14014 -0.00005 -0.00036 -0.00204 -0.00232 3.13782 D11 -3.14107 0.00002 0.00012 0.00087 0.00097 -3.14010 D12 -0.00045 -0.00004 -0.00011 -0.00155 -0.00164 -0.00209 D13 3.13699 -0.00029 -0.00109 -0.01000 -0.01093 3.12607 D14 -0.00371 -0.00024 -0.00089 -0.00777 -0.00848 -0.01219 D15 0.00084 0.00000 0.00022 -0.00058 -0.00040 0.00044 D16 -3.13986 0.00005 0.00042 0.00165 0.00205 -3.13781 D17 -3.13694 0.00033 0.00111 0.01035 0.01167 -3.12528 D18 0.00337 0.00025 0.00085 0.00774 0.00870 0.01207 D19 -0.00090 0.00001 -0.00022 0.00058 0.00037 -0.00053 D20 3.13942 -0.00008 -0.00049 -0.00202 -0.00259 3.13682 D21 2.09846 0.00043 0.00095 0.00168 0.00261 2.10107 D22 -2.09949 -0.00053 -0.00112 -0.00746 -0.00859 -2.10807 D23 -0.00028 -0.00001 -0.00003 -0.00248 -0.00252 -0.00280 D24 -1.04421 0.00037 0.00070 -0.00100 -0.00030 -1.04450 D25 1.04104 -0.00060 -0.00137 -0.01014 -0.01149 1.02955 D26 3.14024 -0.00008 -0.00028 -0.00516 -0.00543 3.13481 Item Value Threshold Converged? Maximum Force 0.024502 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 1.111370 0.001800 NO RMS Displacement 0.219351 0.001200 NO Predicted change in Energy=-4.715084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.065530 -8.588219 1.283655 2 6 0 11.381790 -7.285087 1.055683 3 1 0 8.098243 -7.071681 1.443379 4 1 0 9.119004 -9.439360 1.651147 5 1 0 11.705098 -9.448108 1.331427 6 1 0 12.340627 -6.838049 0.874258 7 6 0 9.159093 -7.391116 1.344636 8 7 0 10.189877 -6.562851 1.097763 9 7 0 9.684323 -8.627071 1.459625 10 6 0 10.000813 -5.099797 0.913353 11 1 0 9.335380 -4.929491 0.064301 12 1 0 9.540843 -4.683679 1.812320 13 1 0 10.974590 -4.639708 0.733116 14 17 0 6.820873 -5.548022 1.459313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360201 0.000000 3 H 3.336194 3.313235 0.000000 4 H 2.156028 3.180515 2.586701 0.000000 5 H 1.072724 2.204364 4.320802 2.605797 0.000000 6 H 2.203764 1.073372 4.286759 4.212984 2.724942 7 C 2.251951 2.243907 1.112290 2.071440 3.273153 8 N 2.214371 1.394292 2.180204 3.118863 3.267292 9 N 1.392914 2.201247 2.221520 1.008008 2.184964 10 C 3.666038 2.588986 2.790883 4.489292 4.689049 11 H 4.226883 3.274059 2.832197 4.785793 5.257287 12 H 4.224878 3.275501 2.814209 4.777074 5.255001 13 H 3.987745 2.695903 3.833059 5.227107 4.900238 14 Cl 5.224057 4.897170 1.988332 4.523353 6.251613 6 7 8 9 10 6 H 0.000000 7 C 3.263327 0.000000 8 N 2.179774 1.345171 0.000000 9 N 3.255642 1.347841 2.155814 0.000000 10 C 2.915095 2.478839 1.486701 3.583329 0.000000 11 H 3.651046 2.780275 2.113309 3.967466 1.092106 12 H 3.655142 2.773928 2.112611 3.961733 1.092185 13 H 2.592042 3.352646 2.108844 4.253431 1.091975 14 Cl 5.698609 2.979499 3.537059 4.204746 3.257452 11 12 13 14 11 H 0.000000 12 H 1.777135 0.000000 13 H 1.793962 1.795061 0.000000 14 Cl 2.941323 2.875750 4.313439 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 -2.501626 -0.564780 -0.016021 2 6 0 -2.051368 0.718735 -0.018083 3 1 0 0.812204 -0.946986 0.035367 4 1 0 -1.340454 -2.381117 0.016459 5 1 0 -3.508032 -0.935686 -0.033668 6 1 0 -2.607965 1.636312 -0.037543 7 6 0 -0.250749 -0.619499 0.026885 8 7 0 -0.658474 0.662261 0.008503 9 7 0 -1.367861 -1.373493 0.011687 10 6 0 0.302271 1.796823 0.012808 11 1 0 0.914941 1.743097 0.915274 12 1 0 0.952236 1.716881 -0.861277 13 1 0 -0.259459 2.732913 -0.011737 14 17 0 2.719394 -0.386733 -0.011632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3437559 1.1406290 0.9086706 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 341.9295064834 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.60D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996884 -0.002608 -0.000136 0.078837 Ang= -9.05 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.672892826 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0052 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 0.005357340 -0.003424993 -0.000016363 2 6 0.003534489 0.000087617 -0.000453124 3 1 0.000449458 0.006438822 -0.001056009 4 1 -0.000308351 -0.005843205 0.000788984 5 1 -0.000922144 -0.001597772 0.000298248 6 1 -0.000725112 0.002087225 -0.000283846 7 6 0.000668291 -0.007453223 0.001015218 8 7 -0.006846167 0.006282807 -0.000129147 9 7 -0.000709476 -0.001318892 0.000320408 10 6 0.005038122 0.006847234 -0.001486944 11 1 -0.001250648 -0.000203769 0.003991877 12 1 -0.002533143 -0.001418792 -0.003391806 13 1 0.001587928 -0.002522212 0.000069877 14 17 -0.003340588 0.002039151 0.000332627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453223 RMS 0.003166912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008047485 RMS 0.002656136 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.03D-03 DEPred=-4.72D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 8.4853D-01 1.5781D+00 Trust test= 1.07D+00 RLast= 5.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00765 0.00833 0.01289 0.01642 Eigenvalues --- 0.01653 0.01673 0.01730 0.01756 0.01802 Eigenvalues --- 0.06087 0.07447 0.07613 0.10122 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16474 Eigenvalues --- 0.22597 0.22777 0.24983 0.33682 0.35393 Eigenvalues --- 0.35421 0.35827 0.37190 0.37230 0.37432 Eigenvalues --- 0.38344 0.39999 0.41560 0.45187 0.46661 Eigenvalues --- 0.50017 RFO step: Lambda=-2.66763947D-03 EMin= 2.30003107D-03 Quartic linear search produced a step of -0.08612. Iteration 1 RMS(Cart)= 0.07417091 RMS(Int)= 0.00555203 Iteration 2 RMS(Cart)= 0.00575780 RMS(Int)= 0.00009950 Iteration 3 RMS(Cart)= 0.00003595 RMS(Int)= 0.00009827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57041 0.00463 0.00219 -0.01113 -0.00896 2.56145 R2 2.02715 0.00074 0.00050 -0.00311 -0.00261 2.02455 R3 2.63223 0.00412 -0.00017 0.01089 0.01071 2.64294 R4 2.02838 0.00027 0.00045 -0.00380 -0.00335 2.02503 R5 2.63483 0.00403 0.00007 0.00724 0.00730 2.64213 R6 2.10192 0.00513 -0.00539 0.06364 0.05825 2.16017 R7 3.75740 0.00371 0.00635 -0.01041 -0.00405 3.75335 R8 1.90486 0.00503 0.00340 -0.02094 -0.01754 1.88732 R9 2.54201 0.00345 0.00158 -0.00878 -0.00719 2.53481 R10 2.54705 0.00805 0.00136 0.00305 0.00443 2.55148 R11 2.80946 0.00241 -0.00121 0.01882 0.01761 2.82707 R12 2.06378 -0.00241 -0.00080 0.00198 0.00118 2.06497 R13 2.06393 -0.00227 -0.00080 0.00236 0.00156 2.06549 R14 2.06353 0.00034 -0.00078 0.00861 0.00784 2.07137 A1 2.26114 0.00210 -0.00201 0.03264 0.03063 2.29177 A2 1.85298 -0.00072 -0.00039 0.00124 0.00084 1.85382 A3 2.16907 -0.00138 0.00240 -0.03387 -0.03147 2.13760 A4 2.25885 0.00120 -0.00245 0.03518 0.03274 2.29159 A5 1.86758 0.00209 0.00001 0.00700 0.00700 1.87457 A6 2.15676 -0.00329 0.00244 -0.04218 -0.03973 2.11702 A7 2.17768 -0.00572 0.00229 -0.05733 -0.05505 2.12263 A8 2.24905 0.00494 -0.00153 0.04442 0.04284 2.29189 A9 1.85633 0.00078 -0.00075 0.01272 0.01198 1.86830 A10 1.91947 -0.00126 0.00035 -0.00967 -0.00932 1.91015 A11 2.23283 -0.00501 0.00109 -0.02933 -0.02824 2.20459 A12 2.13088 0.00628 -0.00144 0.03899 0.03754 2.16842 A13 2.21754 -0.00250 0.00173 -0.03374 -0.03202 2.18553 A14 1.92842 -0.00089 0.00078 -0.01129 -0.01049 1.91793 A15 2.13721 0.00338 -0.00251 0.04501 0.04250 2.17970 A16 1.90433 0.00052 0.00024 -0.00239 -0.00221 1.90211 A17 1.90329 0.00028 0.00026 -0.00358 -0.00338 1.89990 A18 1.89832 -0.00348 0.00008 -0.01521 -0.01512 1.88320 A19 1.90063 -0.00266 0.00056 -0.03243 -0.03201 1.86862 A20 1.92766 0.00251 -0.00052 0.02490 0.02440 1.95205 A21 1.92932 0.00280 -0.00059 0.02825 0.02767 1.95698 A22 2.59699 0.00462 0.04180 0.16184 0.20364 2.80063 A23 3.35904 -0.00137 -0.01270 -0.04179 -0.05449 3.30455 D1 0.00036 0.00000 -0.00002 0.00002 0.00007 0.00043 D2 -3.13941 -0.00005 -0.00009 -0.00117 -0.00131 -3.14072 D3 3.13964 0.00005 0.00007 0.00139 0.00153 3.14117 D4 -0.00013 0.00000 0.00000 0.00019 0.00016 0.00002 D5 -3.13669 -0.00004 -0.00025 0.00076 0.00060 -3.13610 D6 0.00042 -0.00002 0.00002 -0.00144 -0.00140 -0.00098 D7 0.00274 0.00001 -0.00017 0.00214 0.00200 0.00474 D8 3.13985 0.00002 0.00010 -0.00006 0.00001 3.13986 D9 -0.00019 0.00002 -0.00002 0.00111 0.00113 0.00094 D10 3.13782 0.00002 0.00020 -0.00290 -0.00252 3.13530 D11 -3.14010 -0.00003 -0.00008 -0.00009 -0.00016 -3.14026 D12 -0.00209 -0.00003 0.00014 -0.00410 -0.00382 -0.00590 D13 3.12607 0.00001 0.00094 -0.01307 -0.01179 3.11427 D14 -0.01219 0.00004 0.00073 -0.00918 -0.00807 -0.02026 D15 0.00044 -0.00004 0.00003 -0.00197 -0.00198 -0.00154 D16 -3.13781 -0.00001 -0.00018 0.00192 0.00174 -3.13607 D17 -3.12528 0.00012 -0.00100 0.01509 0.01448 -3.11080 D18 0.01207 0.00012 -0.00075 0.01278 0.01227 0.02434 D19 -0.00053 0.00004 -0.00003 0.00211 0.00209 0.00156 D20 3.13682 0.00003 0.00022 -0.00021 -0.00012 3.13670 D21 2.10107 0.00125 -0.00022 0.00937 0.00907 2.11014 D22 -2.10807 -0.00149 0.00074 -0.03335 -0.03256 -2.14063 D23 -0.00280 -0.00002 0.00022 -0.01031 -0.01011 -0.01291 D24 -1.04450 0.00123 0.00003 0.00481 0.00479 -1.03971 D25 1.02955 -0.00151 0.00099 -0.03790 -0.03684 0.99271 D26 3.13481 -0.00004 0.00047 -0.01487 -0.01439 3.12043 Item Value Threshold Converged? Maximum Force 0.008047 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.399490 0.001800 NO RMS Displacement 0.075525 0.001200 NO Predicted change in Energy=-1.861338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.064586 -8.589028 1.287623 2 6 0 11.382367 -7.291338 1.058946 3 1 0 8.093570 -6.996291 1.429773 4 1 0 9.141897 -9.449539 1.644631 5 1 0 11.675667 -9.467055 1.346146 6 1 0 12.325328 -6.815335 0.878476 7 6 0 9.164616 -7.384104 1.334028 8 7 0 10.192614 -6.557617 1.090312 9 7 0 9.676716 -8.627427 1.456078 10 6 0 10.057326 -5.080446 0.896037 11 1 0 9.400681 -4.892786 0.043004 12 1 0 9.570769 -4.651535 1.775793 13 1 0 11.060477 -4.668301 0.736960 14 17 0 6.609472 -5.681436 1.546169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355462 0.000000 3 H 3.374011 3.322763 0.000000 4 H 2.136508 3.165528 2.676486 0.000000 5 H 1.071343 2.214103 4.352365 2.551350 0.000000 6 H 2.214240 1.071599 4.271353 4.202411 2.769908 7 C 2.250306 2.236671 1.143113 2.088782 3.262546 8 N 2.219436 1.398158 2.171095 3.126418 3.275626 9 N 1.398583 2.202747 2.273246 0.998725 2.170913 10 C 3.671247 2.582696 2.794937 4.526298 4.697229 11 H 4.240266 3.272960 2.838381 4.836960 5.272350 12 H 4.239534 3.280902 2.792799 4.818918 5.272990 13 H 3.959210 2.662257 3.834327 5.231161 4.876228 14 Cl 5.326253 5.060603 1.986187 4.541087 6.327499 6 7 8 9 10 6 H 0.000000 7 C 3.243629 0.000000 8 N 2.158649 1.341364 0.000000 9 N 3.260743 1.350183 2.164266 0.000000 10 C 2.855518 2.509105 1.496021 3.611036 0.000000 11 H 3.598301 2.815872 2.120300 4.002564 1.092732 12 H 3.615910 2.797686 2.118897 3.990133 1.093011 13 H 2.495923 3.365466 2.108923 4.255185 1.096121 14 Cl 5.865369 3.077799 3.716773 4.253818 3.559713 11 12 13 14 11 H 0.000000 12 H 1.757752 0.000000 13 H 1.812978 1.816228 0.000000 14 Cl 3.266852 3.143676 4.636022 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 -2.479826 -0.698506 -0.026820 2 6 0 -2.131657 0.611469 -0.031413 3 1 0 0.892544 -0.762273 0.056887 4 1 0 -1.211259 -2.416645 0.031517 5 1 0 -3.438761 -1.175499 -0.053229 6 1 0 -2.727593 1.501542 -0.062280 7 6 0 -0.234291 -0.570465 0.044297 8 7 0 -0.735599 0.673326 0.013760 9 7 0 -1.283016 -1.420552 0.021433 10 6 0 0.096448 1.916610 0.018313 11 1 0 0.705419 1.933455 0.925471 12 1 0 0.785183 1.883864 -0.829770 13 1 0 -0.581828 2.776102 -0.033607 14 17 0 2.835444 -0.356741 -0.018094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0729884 1.0865356 0.8625177 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 337.1710515101 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.49D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.001377 0.000285 -0.022582 Ang= 2.59 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.672661848 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0053 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 0.000922624 -0.006066502 0.000742836 2 6 0.005648014 0.006612837 -0.001813424 3 1 0.005098583 -0.001917523 -0.000363112 4 1 -0.008720772 -0.009839533 0.002467871 5 1 0.002076837 -0.000661406 -0.000173399 6 1 0.002338668 -0.000879088 -0.000176403 7 6 -0.019507633 0.003032729 0.001870898 8 7 0.002212963 0.002580240 -0.000413643 9 7 0.008587576 0.011664457 -0.002484954 10 6 -0.001689200 -0.001107755 0.000455257 11 1 0.001872064 -0.000637983 0.000571446 12 1 0.001165635 -0.001024326 -0.000824222 13 1 -0.004086851 -0.001160683 0.000655581 14 17 0.004081492 -0.000595465 -0.000514734 ------------------------------------------------------------------- Cartesian Forces: Max 0.019507633 RMS 0.004892326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013235456 RMS 0.003271806 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.31D-04 DEPred=-1.86D-03 R=-1.24D-01 Trust test=-1.24D-01 RLast= 2.64D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00757 0.01287 0.01641 0.01650 Eigenvalues --- 0.01672 0.01731 0.01754 0.01789 0.01940 Eigenvalues --- 0.05655 0.07649 0.08064 0.09725 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16831 Eigenvalues --- 0.22555 0.24501 0.27453 0.34338 0.35232 Eigenvalues --- 0.35418 0.35435 0.37156 0.37230 0.37388 Eigenvalues --- 0.38582 0.39851 0.41502 0.44847 0.46280 Eigenvalues --- 0.47176 RFO step: Lambda=-1.95101028D-03 EMin= 2.29344210D-03 Quartic linear search produced a step of -0.55863. Iteration 1 RMS(Cart)= 0.09943883 RMS(Int)= 0.01424173 Iteration 2 RMS(Cart)= 0.04412827 RMS(Int)= 0.00193527 Iteration 3 RMS(Cart)= 0.00188760 RMS(Int)= 0.00005400 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00005399 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56145 0.00615 0.00500 0.01473 0.01974 2.58119 R2 2.02455 0.00172 0.00146 0.00368 0.00514 2.02969 R3 2.64294 0.00577 -0.00598 0.01852 0.01253 2.65547 R4 2.02503 0.00170 0.00187 0.00185 0.00372 2.02875 R5 2.64213 0.00435 -0.00408 0.01569 0.01161 2.65375 R6 2.16017 -0.00954 -0.03254 0.02116 -0.01138 2.14879 R7 3.75335 -0.00347 0.00226 0.05625 0.05851 3.81186 R8 1.88732 0.01324 0.00980 0.02750 0.03730 1.92462 R9 2.53481 0.00294 0.00402 0.00802 0.01203 2.54684 R10 2.55148 0.00150 -0.00247 0.02167 0.01919 2.57067 R11 2.82707 -0.00375 -0.00984 0.00737 -0.00246 2.82461 R12 2.06497 -0.00165 -0.00066 -0.00863 -0.00929 2.05568 R13 2.06549 -0.00158 -0.00087 -0.00799 -0.00887 2.05663 R14 2.07137 -0.00427 -0.00438 -0.00126 -0.00564 2.06573 A1 2.29177 -0.00112 -0.01711 0.01821 0.00109 2.29287 A2 1.85382 -0.00051 -0.00047 -0.00602 -0.00648 1.84733 A3 2.13760 0.00162 0.01758 -0.01218 0.00539 2.14299 A4 2.29159 -0.00027 -0.01829 0.01607 -0.00223 2.28936 A5 1.87457 -0.00320 -0.00391 0.00513 0.00122 1.87579 A6 2.11702 0.00346 0.02220 -0.02119 0.00100 2.11803 A7 2.12263 -0.00384 0.03075 -0.06295 -0.03219 2.09044 A8 2.29189 0.00639 -0.02393 0.06385 0.03994 2.33183 A9 1.86830 -0.00255 -0.00669 -0.00107 -0.00776 1.86055 A10 1.91015 0.00408 0.00521 0.00012 0.00532 1.91548 A11 2.20459 0.00286 0.01578 -0.02536 -0.00958 2.19500 A12 2.16842 -0.00694 -0.02097 0.02523 0.00427 2.17269 A13 2.18553 0.00075 0.01788 -0.02453 -0.00664 2.17888 A14 1.91793 0.00218 0.00586 0.00184 0.00770 1.92563 A15 2.17970 -0.00292 -0.02374 0.02270 -0.00104 2.17866 A16 1.90211 -0.00047 0.00124 -0.00116 0.00010 1.90221 A17 1.89990 -0.00070 0.00189 -0.00325 -0.00134 1.89856 A18 1.88320 0.00069 0.00845 -0.02194 -0.01349 1.86971 A19 1.86862 0.00102 0.01788 -0.03591 -0.01799 1.85064 A20 1.95205 -0.00040 -0.01363 0.02830 0.01467 1.96672 A21 1.95698 -0.00018 -0.01546 0.03308 0.01763 1.97461 A22 2.80063 -0.00793 -0.11376 -0.12931 -0.24307 2.55756 A23 3.30455 0.00321 0.03044 0.12463 0.15507 3.45962 D1 0.00043 0.00003 -0.00004 0.00023 0.00016 0.00059 D2 -3.14072 0.00000 0.00073 -0.00261 -0.00183 3.14063 D3 3.14117 -0.00003 -0.00086 0.00215 0.00125 -3.14077 D4 0.00002 -0.00006 -0.00009 -0.00069 -0.00075 -0.00073 D5 -3.13610 0.00008 -0.00033 -0.00145 -0.00181 -3.13791 D6 -0.00098 0.00010 0.00078 0.00084 0.00160 0.00062 D7 0.00474 0.00003 -0.00112 0.00028 -0.00085 0.00389 D8 3.13986 0.00005 -0.00001 0.00256 0.00257 -3.14076 D9 0.00094 0.00000 -0.00063 0.00033 -0.00034 0.00061 D10 3.13530 -0.00002 0.00141 -0.00051 0.00079 3.13609 D11 -3.14026 -0.00002 0.00009 -0.00218 -0.00209 3.14083 D12 -0.00590 -0.00004 0.00213 -0.00302 -0.00097 -0.00687 D13 3.11427 -0.00004 0.00659 -0.00442 0.00198 3.11626 D14 -0.02026 -0.00007 0.00451 -0.00335 0.00094 -0.01932 D15 -0.00154 0.00006 0.00110 0.00020 0.00132 -0.00021 D16 -3.13607 0.00003 -0.00097 0.00127 0.00029 -3.13579 D17 -3.11080 0.00024 -0.00809 0.00737 -0.00093 -3.11173 D18 0.02434 0.00028 -0.00685 0.00943 0.00246 0.02680 D19 0.00156 -0.00010 -0.00117 -0.00063 -0.00181 -0.00025 D20 3.13670 -0.00006 0.00007 0.00143 0.00157 3.13828 D21 2.11014 -0.00054 -0.00507 0.00677 0.00173 2.11186 D22 -2.14063 0.00002 0.01819 -0.03853 -0.02035 -2.16098 D23 -0.01291 -0.00019 0.00565 -0.01361 -0.00795 -0.02086 D24 -1.03971 -0.00051 -0.00268 0.00567 0.00300 -1.03671 D25 0.99271 0.00005 0.02058 -0.03962 -0.01907 0.97363 D26 3.12043 -0.00016 0.00804 -0.01470 -0.00667 3.11375 Item Value Threshold Converged? Maximum Force 0.013235 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.732206 0.001800 NO RMS Displacement 0.138720 0.001200 NO Predicted change in Energy=-1.461705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.092725 -8.592896 1.291450 2 6 0 11.364889 -7.272803 1.070126 3 1 0 8.068471 -7.058266 1.407849 4 1 0 9.184267 -9.535694 1.632132 5 1 0 11.736734 -9.450534 1.349098 6 1 0 12.293173 -6.761846 0.897610 7 6 0 9.135145 -7.443976 1.327801 8 7 0 10.143463 -6.580330 1.095885 9 7 0 9.698905 -8.675998 1.449538 10 6 0 9.969773 -5.108004 0.905448 11 1 0 9.317198 -4.936000 0.052273 12 1 0 9.447745 -4.702093 1.769835 13 1 0 10.966660 -4.681574 0.766448 14 17 0 6.996939 -5.352222 1.508483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365907 0.000000 3 H 3.393339 3.320611 0.000000 4 H 2.155724 3.192434 2.726344 0.000000 5 H 1.074064 2.226792 4.379789 2.569523 0.000000 6 H 2.224619 1.073569 4.265714 4.230727 2.782536 7 C 2.270122 2.251100 1.137091 2.114312 3.285573 8 N 2.233779 1.404302 2.152054 3.153062 3.292522 9 N 1.405215 2.210975 2.297197 1.018465 2.182370 10 C 3.681643 2.580664 2.769635 4.555165 4.709198 11 H 4.249817 3.269512 2.810857 4.865265 5.283647 12 H 4.251254 3.282314 2.754085 4.842735 5.288117 13 H 3.948412 2.639181 3.802573 5.242978 4.865745 14 Cl 5.227287 4.791635 2.017149 4.722407 6.267951 6 7 8 9 10 6 H 0.000000 7 C 3.259372 0.000000 8 N 2.166452 1.347729 0.000000 9 N 3.270906 1.360339 2.171297 0.000000 10 C 2.851920 2.516297 1.494717 3.619391 0.000000 11 H 3.592316 2.819585 2.115575 4.010690 1.087817 12 H 3.619367 2.794823 2.113292 3.994696 1.088320 13 H 2.470703 3.361611 2.095580 4.246085 1.093136 14 Cl 5.514553 2.996666 3.402807 4.283875 3.043194 11 12 13 14 11 H 0.000000 12 H 1.738324 0.000000 13 H 1.815352 1.820524 0.000000 14 Cl 2.770810 2.549004 4.093784 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 -2.557340 -0.400161 -0.049937 2 6 0 -1.958773 0.827607 -0.052613 3 1 0 0.766698 -1.061696 0.117086 4 1 0 -1.636707 -2.346940 0.048196 5 1 0 -3.591740 -0.685727 -0.095555 6 1 0 -2.374297 1.816335 -0.100653 7 6 0 -0.310663 -0.700377 0.075631 8 7 0 -0.572001 0.620838 0.025967 9 7 0 -1.512367 -1.336258 0.029972 10 6 0 0.471184 1.691168 0.044329 11 1 0 1.051152 1.604493 0.960555 12 1 0 1.169495 1.513841 -0.771366 13 1 0 -0.049085 2.649173 -0.036252 14 17 0 2.669918 -0.411233 -0.036355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5651950 1.1482438 0.9234749 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 342.9899067811 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.72D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.001262 0.000298 0.023878 Ang= -2.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998923 -0.003897 -0.000113 0.046225 Ang= -5.32 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.672438519 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0054 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 -0.003550158 0.004464272 -0.000103448 2 6 -0.002120192 -0.000393958 0.000002517 3 1 0.010336137 -0.003747656 0.000297438 4 1 0.000725484 0.004865192 -0.000860858 5 1 0.000436917 0.000785329 -0.000052862 6 1 0.000733149 -0.001058701 0.000097005 7 6 -0.008251636 -0.000833543 0.000290868 8 7 0.003140363 -0.003989818 0.000118128 9 7 -0.000219929 0.000364288 0.000049642 10 6 0.005484865 -0.000643217 -0.000172124 11 1 0.001126447 0.000574532 -0.001091759 12 1 0.000530158 0.000377678 0.000653455 13 1 -0.000990544 -0.000148038 -0.000404918 14 17 -0.007381060 -0.000616360 0.001176916 ------------------------------------------------------------------- Cartesian Forces: Max 0.010336137 RMS 0.002976123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023148059 RMS 0.005035840 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.11394437 RMS(Int)= 0.01542561 Iteration 2 RMS(Cart)= 0.02968182 RMS(Int)= 0.00081679 Iteration 3 RMS(Cart)= 0.00102499 RMS(Int)= 0.00000057 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 5 4 3 DE= 2.31D-04 DEPred=-1.46D-03 R=-1.58D-01 Trust test=-1.58D-01 RLast= 2.64D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55863. Iteration 1 RMS(Cart)= 0.04336635 RMS(Int)= 0.00183010 Iteration 2 RMS(Cart)= 0.00200332 RMS(Int)= 0.00007206 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00007205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56145 0.00615 0.00500 0.00000 0.02474 2.58619 R2 2.02455 0.00172 0.00146 0.00000 0.00660 2.03114 R3 2.64294 0.00577 -0.00598 0.00000 0.00655 2.64949 R4 2.02503 0.00170 0.00187 0.00000 0.00560 2.03062 R5 2.64213 0.00435 -0.00408 0.00000 0.00753 2.64967 R6 2.16017 -0.00954 -0.03254 0.00000 -0.04392 2.11625 R7 3.75335 -0.00347 0.00226 0.00000 0.06078 3.81412 R8 1.88732 0.01324 0.00980 0.00000 0.04710 1.93442 R9 2.53481 0.00294 0.00402 0.00000 0.01605 2.55086 R10 2.55148 0.00150 -0.00247 0.00000 0.01672 2.56820 R11 2.82707 -0.00375 -0.00984 0.00000 -0.01230 2.81477 R12 2.06497 -0.00165 -0.00066 0.00000 -0.00995 2.05502 R13 2.06549 -0.00158 -0.00087 0.00000 -0.00974 2.05575 R14 2.07137 -0.00427 -0.00438 0.00000 -0.01002 2.06135 A1 2.29177 -0.00112 -0.01711 0.00000 -0.01601 2.27576 A2 1.85382 -0.00051 -0.00047 0.00000 -0.00696 1.84685 A3 2.13760 0.00162 0.01758 0.00000 0.02297 2.16057 A4 2.29159 -0.00027 -0.01829 0.00000 -0.02051 2.27108 A5 1.87457 -0.00320 -0.00391 0.00000 -0.00269 1.87188 A6 2.11702 0.00346 0.02220 0.00000 0.02321 2.14023 A7 2.12263 -0.00384 0.03075 0.00000 -0.00144 2.12119 A8 2.29189 0.00639 -0.02393 0.00000 0.01602 2.30791 A9 1.86830 -0.00255 -0.00669 0.00000 -0.01444 1.85387 A10 1.91015 0.00408 0.00521 0.00000 0.01053 1.92069 A11 2.20459 0.00286 0.01578 0.00000 0.00619 2.21078 A12 2.16842 -0.00694 -0.02097 0.00000 -0.01671 2.15171 A13 2.18553 0.00075 0.01788 0.00000 0.01124 2.19677 A14 1.91793 0.00218 0.00586 0.00000 0.01356 1.93149 A15 2.17970 -0.00292 -0.02374 0.00000 -0.02478 2.15492 A16 1.90211 -0.00047 0.00124 0.00000 0.00138 1.90349 A17 1.89990 -0.00070 0.00189 0.00000 0.00059 1.90049 A18 1.88320 0.00069 0.00845 0.00000 -0.00506 1.87814 A19 1.86862 0.00102 0.01788 0.00000 -0.00001 1.86862 A20 1.95205 -0.00040 -0.01363 0.00000 0.00103 1.95308 A21 1.95698 -0.00018 -0.01546 0.00000 0.00215 1.95914 A22 2.80063 -0.00793 -0.11376 0.00000 -0.35683 2.44380 A23 3.30455 0.00321 0.03044 0.00000 0.18551 3.49006 D1 0.00043 0.00003 -0.00004 0.00000 0.00007 0.00050 D2 3.14247 0.00000 0.00073 0.00000 -0.00108 3.14139 D3 -3.14201 -0.00003 -0.00086 0.00000 0.00034 3.14152 D4 0.00002 -0.00006 -0.00009 0.00000 -0.00080 -0.00078 D5 -3.13610 0.00008 -0.00033 0.00000 -0.00226 -3.13836 D6 -0.00098 0.00010 0.00078 0.00000 0.00237 0.00139 D7 0.00474 0.00003 -0.00112 0.00000 -0.00203 0.00271 D8 -3.14333 0.00005 -0.00001 0.00000 0.00260 -3.14073 D9 0.00094 0.00000 -0.00063 0.00000 -0.00101 -0.00007 D10 3.13530 -0.00002 0.00141 0.00000 0.00211 3.13741 D11 3.14293 -0.00002 0.00009 0.00000 -0.00204 3.14089 D12 -0.00590 -0.00004 0.00213 0.00000 0.00108 -0.00482 D13 3.11427 -0.00004 0.00659 0.00000 0.00829 3.12257 D14 -0.02026 -0.00007 0.00451 0.00000 0.00519 -0.01508 D15 -0.00154 0.00006 0.00110 0.00000 0.00245 0.00091 D16 -3.13607 0.00003 -0.00097 0.00000 -0.00066 -3.13673 D17 -3.11080 0.00024 -0.00809 0.00000 -0.00927 -3.12007 D18 0.02434 0.00028 -0.00685 0.00000 -0.00461 0.01973 D19 0.00156 -0.00010 -0.00117 0.00000 -0.00299 -0.00142 D20 3.13670 -0.00006 0.00007 0.00000 0.00167 3.13837 D21 2.11014 -0.00054 -0.00507 0.00000 -0.00327 2.10686 D22 -2.14063 0.00002 0.01819 0.00000 -0.00219 -2.14282 D23 -0.01291 -0.00019 0.00565 0.00000 -0.00228 -0.01520 D24 -1.03971 -0.00051 -0.00268 0.00000 0.00036 -1.03936 D25 0.99271 0.00005 0.02058 0.00000 0.00144 0.99415 D26 3.12043 -0.00016 0.00804 0.00000 0.00134 3.12177 Item Value Threshold Converged? Maximum Force 0.023148 0.000450 NO RMS Force 0.005036 0.000300 NO Maximum Displacement 0.265680 0.001800 NO RMS Displacement 0.044320 0.001200 NO Predicted change in Energy=-2.791407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.090140 -8.590907 1.288598 2 6 0 11.362429 -7.267911 1.068432 3 1 0 8.068946 -7.096450 1.417367 4 1 0 9.167114 -9.527478 1.635197 5 1 0 11.749091 -9.438525 1.339575 6 1 0 12.300651 -6.773489 0.895327 7 6 0 9.130044 -7.444803 1.334693 8 7 0 10.140587 -6.580864 1.101169 9 7 0 9.700008 -8.673002 1.451477 10 6 0 9.938177 -5.116716 0.916937 11 1 0 9.280641 -4.953338 0.066327 12 1 0 9.431517 -4.718194 1.793243 13 1 0 10.919210 -4.664402 0.765689 14 17 0 7.137531 -5.306161 1.449945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368551 0.000000 3 H 3.373070 3.316351 0.000000 4 H 2.166871 3.200981 2.676439 0.000000 5 H 1.074835 2.221394 4.362893 2.600367 0.000000 6 H 2.218785 1.074560 4.275998 4.236853 2.757533 7 C 2.271048 2.255156 1.119872 2.104570 3.291559 8 N 2.230931 1.402142 2.158125 3.148868 3.287909 9 N 1.402047 2.210124 2.268710 1.023650 2.190271 10 C 3.679015 2.584392 2.768358 4.534894 4.704898 11 H 4.242658 3.270368 2.808281 4.837045 5.275539 12 H 4.243065 3.279455 2.766583 4.819139 5.278113 13 H 3.964857 2.658261 3.803097 5.241698 4.879579 14 Cl 5.141859 4.673733 2.018348 4.687542 6.193149 6 7 8 9 10 6 H 0.000000 7 C 3.270544 0.000000 8 N 2.178383 1.349859 0.000000 9 N 3.268149 1.359033 2.166533 0.000000 10 C 2.885593 2.499518 1.489511 3.604113 0.000000 11 H 3.622244 2.799791 2.111693 3.991292 1.087467 12 H 3.641760 2.781285 2.109807 3.978617 1.087858 13 H 2.524566 3.354923 2.095621 4.245660 1.090820 14 Cl 5.396152 2.925266 3.280984 4.231065 2.857203 11 12 13 14 11 H 0.000000 12 H 1.749370 0.000000 13 H 1.804855 1.808865 0.000000 14 Cl 2.575229 2.392892 3.896300 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 -2.551282 -0.326378 -0.040507 2 6 0 -1.900926 0.877768 -0.041616 3 1 0 0.715478 -1.155376 0.096019 4 1 0 -1.695669 -2.315652 0.037246 5 1 0 -3.601770 -0.550641 -0.078625 6 1 0 -2.294037 1.877079 -0.080593 7 6 0 -0.317815 -0.725006 0.061364 8 7 0 -0.526423 0.608043 0.021593 9 7 0 -1.547244 -1.302923 0.022768 10 6 0 0.576579 1.608906 0.038963 11 1 0 1.155898 1.483199 0.950649 12 1 0 1.246254 1.409511 -0.794831 13 1 0 0.124224 2.599614 -0.022371 14 17 0 2.589762 -0.417372 -0.031015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7639086 1.1898406 0.9582699 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 346.7806773978 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.78D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 -0.002177 0.000050 0.036265 Ang= -4.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.001763 -0.000324 0.012199 Ang= -1.41 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.667929907 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0053 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 -0.001383453 0.005858492 -0.000420764 2 6 -0.003203868 -0.003851272 0.000723615 3 1 0.008212590 -0.000793621 -0.000339604 4 1 0.005242074 0.006820925 -0.001654487 5 1 -0.001234472 0.000186504 0.000202843 6 1 -0.001087652 0.000539033 0.000024647 7 6 0.002446929 -0.006109279 0.000177636 8 7 -0.001595068 -0.001697264 0.000070977 9 7 -0.005136004 -0.006731130 0.001435562 10 6 0.014063818 0.004263230 -0.002060063 11 1 0.000698772 0.001080822 0.000757922 12 1 0.000832894 0.000526372 -0.001247625 13 1 0.003150951 -0.001153478 -0.000843553 14 17 -0.021007512 0.001060666 0.003172896 ------------------------------------------------------------------- Cartesian Forces: Max 0.021007512 RMS 0.004932901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063972842 RMS 0.013149299 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80454. Iteration 1 RMS(Cart)= 0.08832468 RMS(Int)= 0.00741188 Iteration 2 RMS(Cart)= 0.00754420 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58619 -0.00998 -0.01270 0.00000 -0.01270 2.57349 R2 2.03114 -0.00089 -0.00321 0.00000 -0.00321 2.02793 R3 2.64949 -0.00749 -0.01389 0.00000 -0.01389 2.63560 R4 2.03062 -0.00071 -0.00181 0.00000 -0.00181 2.02882 R5 2.64967 -0.00256 -0.01194 0.00000 -0.01193 2.63773 R6 2.11625 0.01227 -0.01153 0.00000 -0.01153 2.10472 R7 3.81412 0.01069 -0.04563 0.00000 -0.04563 3.76849 R8 1.93442 -0.00872 -0.02378 0.00000 -0.02378 1.91064 R9 2.55086 0.01959 -0.00713 0.00000 -0.00713 2.54374 R10 2.56820 -0.00019 -0.01702 0.00000 -0.01702 2.55118 R11 2.81477 0.00280 -0.00427 0.00000 -0.00427 2.81050 R12 2.05502 -0.00129 0.00705 0.00000 0.00705 2.06207 R13 2.05575 -0.00120 0.00658 0.00000 0.00658 2.06233 R14 2.06135 0.00247 0.00176 0.00000 0.00176 2.06311 A1 2.27576 0.00039 -0.01176 0.00000 -0.01176 2.26400 A2 1.84685 0.00102 0.00493 0.00000 0.00493 1.85178 A3 2.16057 -0.00141 0.00683 0.00000 0.00683 2.16741 A4 2.27108 -0.00183 -0.00984 0.00000 -0.00984 2.26124 A5 1.87188 0.00567 -0.00346 0.00000 -0.00346 1.86842 A6 2.14023 -0.00384 0.01330 0.00000 0.01330 2.15353 A7 2.12119 0.04265 0.04545 0.00000 0.04545 2.16664 A8 2.30791 -0.03527 -0.04736 0.00000 -0.04735 2.26056 A9 1.85387 -0.00737 0.00198 0.00000 0.00198 1.85585 A10 1.92069 -0.00513 -0.00098 0.00000 -0.00097 1.91971 A11 2.21078 -0.02864 0.01774 0.00000 0.01774 2.22852 A12 2.15171 0.03378 -0.01676 0.00000 -0.01676 2.13495 A13 2.19677 -0.00372 0.01672 0.00000 0.01672 2.21348 A14 1.93149 0.00582 -0.00247 0.00000 -0.00247 1.92902 A15 2.15492 -0.00210 -0.01425 0.00000 -0.01425 2.14067 A16 1.90349 0.00298 0.00067 0.00000 0.00068 1.90417 A17 1.90049 0.00189 0.00225 0.00000 0.00226 1.90275 A18 1.87814 -0.00435 0.01624 0.00000 0.01623 1.89438 A19 1.86862 -0.00112 0.02576 0.00000 0.02577 1.89439 A20 1.95308 0.00011 -0.02046 0.00000 -0.02046 1.93262 A21 1.95914 0.00073 -0.02399 0.00000 -0.02400 1.93514 A22 2.44380 0.06397 0.12324 0.00000 0.12324 2.56705 A23 3.49006 -0.02541 -0.10541 0.00000 -0.10541 3.38465 D1 0.00050 -0.00017 -0.00011 0.00000 -0.00011 0.00038 D2 3.14139 0.00006 0.00192 0.00000 0.00192 -3.13987 D3 3.14152 0.00011 -0.00151 0.00000 -0.00151 3.14000 D4 -0.00078 0.00034 0.00052 0.00000 0.00052 -0.00025 D5 -3.13836 -0.00048 0.00134 0.00000 0.00132 -3.13703 D6 0.00139 -0.00031 -0.00078 0.00000 -0.00079 0.00060 D7 0.00271 -0.00022 0.00002 0.00000 0.00001 0.00272 D8 -3.14073 -0.00005 -0.00210 0.00000 -0.00209 3.14036 D9 -0.00007 -0.00027 -0.00010 0.00000 -0.00010 -0.00017 D10 3.13741 -0.00024 0.00033 0.00000 0.00032 3.13773 D11 3.14089 -0.00006 0.00177 0.00000 0.00177 -3.14053 D12 -0.00482 -0.00003 0.00220 0.00000 0.00219 -0.00263 D13 3.12257 -0.00003 0.00281 0.00000 0.00278 3.12535 D14 -0.01508 0.00011 0.00232 0.00000 0.00229 -0.01279 D15 0.00091 0.00007 -0.00038 0.00000 -0.00038 0.00054 D16 -3.13673 0.00021 -0.00087 0.00000 -0.00087 -3.13760 D17 -3.12007 -0.00107 -0.00419 0.00000 -0.00422 -3.12429 D18 0.01973 -0.00091 -0.00616 0.00000 -0.00619 0.01354 D19 -0.00142 0.00015 0.00072 0.00000 0.00072 -0.00070 D20 3.13837 0.00032 -0.00125 0.00000 -0.00125 3.13713 D21 2.10686 -0.00027 -0.00466 0.00000 -0.00465 2.10221 D22 -2.14282 0.00110 0.02796 0.00000 0.02795 -2.11487 D23 -0.01520 0.00048 0.00997 0.00000 0.00997 -0.00522 D24 -1.03936 -0.00035 -0.00414 0.00000 -0.00413 -1.04349 D25 0.99415 0.00102 0.02848 0.00000 0.02847 1.02262 D26 3.12177 0.00040 0.01049 0.00000 0.01049 3.13226 Item Value Threshold Converged? Maximum Force 0.063973 0.000450 NO RMS Force 0.013149 0.000300 NO Maximum Displacement 0.493202 0.001800 NO RMS Displacement 0.089018 0.001200 NO Predicted change in Energy=-2.095599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.071998 -8.588466 1.284523 2 6 0 11.379123 -7.280716 1.060800 3 1 0 8.092264 -7.078982 1.433270 4 1 0 9.129626 -9.458645 1.641925 5 1 0 11.716026 -9.445485 1.333198 6 1 0 12.334142 -6.823214 0.884005 7 6 0 9.153763 -7.402966 1.339762 8 7 0 10.180537 -6.566402 1.099245 9 7 0 9.688558 -8.637227 1.454522 10 6 0 9.987999 -5.103025 0.916567 11 1 0 9.326015 -4.933418 0.065845 12 1 0 9.516222 -4.692020 1.810728 13 1 0 10.963273 -4.643323 0.745017 14 17 0 6.876540 -5.498352 1.454570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361833 0.000000 3 H 3.343574 3.314042 0.000000 4 H 2.158184 3.184544 2.604313 0.000000 5 H 1.073136 2.207698 4.329203 2.604794 0.000000 6 H 2.206703 1.073604 4.284932 4.217685 2.731327 7 C 2.255680 2.246107 1.113772 2.077908 3.276754 8 N 2.217606 1.395827 2.176051 3.124738 3.271327 9 N 1.394699 2.202987 2.230859 1.011065 2.186007 10 C 3.668616 2.588121 2.786611 4.498263 4.692187 11 H 4.230013 3.273377 2.827621 4.795860 5.260901 12 H 4.228430 3.276299 2.804946 4.785254 5.259524 13 H 3.983346 2.688585 3.827378 5.230108 4.896259 14 Cl 5.213405 4.858512 1.994199 4.560199 6.246216 6 7 8 9 10 6 H 0.000000 7 C 3.264758 0.000000 8 N 2.179518 1.346088 0.000000 9 N 3.258105 1.350029 2.157912 0.000000 10 C 2.909382 2.482896 1.487250 3.587429 0.000000 11 H 3.645483 2.784098 2.112997 3.972161 1.091200 12 H 3.652598 2.775322 2.112067 3.965002 1.091339 13 H 2.578861 3.353159 2.106273 4.252007 1.091749 14 Cl 5.645018 2.970939 3.490470 4.214259 3.182280 11 12 13 14 11 H 0.000000 12 H 1.771742 0.000000 13 H 1.796118 1.797795 0.000000 14 Cl 2.871870 2.782974 4.235083 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 -2.515290 -0.518072 -0.021133 2 6 0 -2.024515 0.752252 -0.023589 3 1 0 0.794189 -0.989165 0.048886 4 1 0 -1.412170 -2.372532 0.022015 5 1 0 -3.532121 -0.860408 -0.043129 6 1 0 -2.549914 1.688198 -0.047800 7 6 0 -0.263647 -0.640932 0.034520 8 7 0 -0.632622 0.653384 0.010937 9 7 0 -1.405109 -1.361519 0.014634 10 6 0 0.357771 1.762884 0.017729 11 1 0 0.964083 1.694773 0.922418 12 1 0 1.013776 1.659346 -0.848273 13 1 0 -0.182734 2.710888 -0.014791 14 17 0 2.696653 -0.394762 -0.015499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4174536 1.1485171 0.9169258 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 342.6819301642 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.64D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000225 0.000034 0.007193 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 0.001970 -0.000021 -0.029062 Ang= 3.34 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.673036151 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0052 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 0.004092255 -0.001540670 -0.000088943 2 6 0.002168359 -0.000667353 -0.000194388 3 1 0.001972402 0.005183837 -0.000877421 4 1 0.000935131 -0.003316572 0.000265019 5 1 -0.000972474 -0.001241378 0.000274273 6 1 -0.000802165 0.001785039 -0.000217090 7 6 0.000983099 -0.007421153 0.000770071 8 7 -0.005924409 0.004649742 -0.000057657 9 7 -0.001667127 -0.002320713 0.000561450 10 6 0.005751100 0.006275334 -0.001393864 11 1 -0.001104078 -0.000017490 0.003397092 12 1 -0.002294820 -0.001134256 -0.002977707 13 1 0.001724943 -0.002200135 -0.000036232 14 17 -0.004862216 0.001965767 0.000575399 ------------------------------------------------------------------- Cartesian Forces: Max 0.007421153 RMS 0.002821240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009596139 RMS 0.002606459 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 7 ITU= 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00757 0.01289 0.01642 0.01653 Eigenvalues --- 0.01673 0.01730 0.01755 0.01790 0.04285 Eigenvalues --- 0.07395 0.07636 0.08352 0.12623 0.15834 Eigenvalues --- 0.16000 0.16000 0.16014 0.16059 0.18444 Eigenvalues --- 0.22484 0.24677 0.28436 0.35384 0.35423 Eigenvalues --- 0.35424 0.35611 0.37091 0.37230 0.37545 Eigenvalues --- 0.39354 0.41849 0.43688 0.44245 0.47466 Eigenvalues --- 0.51067 RFO step: Lambda=-2.89015969D-03 EMin= 2.35310850D-03 Quartic linear search produced a step of -0.06987. Iteration 1 RMS(Cart)= 0.03987491 RMS(Int)= 0.00118956 Iteration 2 RMS(Cart)= 0.00126743 RMS(Int)= 0.00014744 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00014744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57349 0.00234 -0.00022 0.01196 0.01174 2.58523 R2 2.02793 0.00042 -0.00005 0.00371 0.00366 2.03159 R3 2.63560 0.00232 -0.00024 0.02105 0.02082 2.65642 R4 2.02882 0.00008 -0.00003 0.00248 0.00245 2.03126 R5 2.63773 0.00260 -0.00020 0.01737 0.01716 2.65489 R6 2.10472 0.00481 -0.00020 0.02468 0.02448 2.12921 R7 3.76849 0.00453 -0.00077 0.01345 0.01268 3.78117 R8 1.91064 0.00223 -0.00040 0.02802 0.02762 1.93825 R9 2.54374 0.00427 -0.00012 0.01040 0.01028 2.55402 R10 2.55118 0.00604 -0.00029 0.01610 0.01582 2.56700 R11 2.81050 0.00249 -0.00007 0.00673 0.00665 2.81715 R12 2.06207 -0.00204 0.00012 -0.00780 -0.00768 2.05439 R13 2.06233 -0.00187 0.00011 -0.00695 -0.00684 2.05549 R14 2.06311 0.00062 0.00003 -0.00423 -0.00420 2.05891 A1 2.26400 0.00174 -0.00020 0.01949 0.01929 2.28329 A2 1.85178 -0.00035 0.00008 -0.00334 -0.00326 1.84852 A3 2.16741 -0.00139 0.00012 -0.01615 -0.01603 2.15137 A4 2.26124 0.00086 -0.00017 0.02000 0.01983 2.28107 A5 1.86842 0.00227 -0.00006 0.00015 0.00009 1.86851 A6 2.15353 -0.00313 0.00023 -0.02015 -0.01993 2.13360 A7 2.16664 -0.00134 0.00077 -0.05206 -0.05131 2.11533 A8 2.26056 0.00113 -0.00080 0.05600 0.05513 2.31569 A9 1.85585 0.00021 0.00003 -0.00418 -0.00417 1.85168 A10 1.91971 -0.00169 -0.00002 0.00428 0.00427 1.92398 A11 2.22852 -0.00673 0.00030 -0.03175 -0.03145 2.19707 A12 2.13495 0.00841 -0.00028 0.02746 0.02717 2.16211 A13 2.21348 -0.00231 0.00028 -0.02478 -0.02450 2.18898 A14 1.92902 -0.00043 -0.00004 0.00309 0.00306 1.93208 A15 2.14067 0.00274 -0.00024 0.02169 0.02145 2.16212 A16 1.90417 0.00073 0.00001 -0.00108 -0.00112 1.90305 A17 1.90275 0.00040 0.00004 -0.00431 -0.00432 1.89842 A18 1.89438 -0.00332 0.00028 -0.01979 -0.01950 1.87487 A19 1.89439 -0.00246 0.00044 -0.02981 -0.02949 1.86490 A20 1.93262 0.00212 -0.00035 0.02374 0.02340 1.95602 A21 1.93514 0.00251 -0.00041 0.03072 0.03033 1.96547 A22 2.56705 0.00960 0.00209 0.10619 0.10828 2.67532 A23 3.38465 -0.00327 -0.00179 -0.03778 -0.03957 3.34508 D1 0.00038 0.00000 0.00000 0.00011 0.00020 0.00058 D2 -3.13987 -0.00002 0.00003 -0.00089 -0.00088 -3.14075 D3 3.14000 0.00004 -0.00003 0.00094 0.00096 3.14096 D4 -0.00025 0.00002 0.00001 -0.00005 -0.00012 -0.00037 D5 -3.13703 -0.00004 0.00002 -0.00006 0.00016 -3.13687 D6 0.00060 -0.00005 -0.00001 0.00095 0.00097 0.00157 D7 0.00272 0.00001 0.00000 0.00077 0.00090 0.00362 D8 3.14036 0.00000 -0.00004 0.00178 0.00170 -3.14112 D9 -0.00017 0.00001 0.00000 -0.00086 -0.00077 -0.00094 D10 3.13773 -0.00001 0.00001 -0.00358 -0.00336 3.13437 D11 -3.14053 -0.00002 0.00003 -0.00182 -0.00177 3.14089 D12 -0.00263 -0.00003 0.00004 -0.00454 -0.00437 -0.00700 D13 3.12535 -0.00008 0.00005 -0.01209 -0.01146 3.11389 D14 -0.01279 -0.00003 0.00004 -0.00939 -0.00878 -0.02157 D15 0.00054 -0.00004 -0.00001 0.00142 0.00134 0.00188 D16 -3.13760 0.00001 -0.00002 0.00411 0.00402 -3.13358 D17 -3.12429 0.00013 -0.00007 0.01450 0.01499 -3.10931 D18 0.01354 0.00011 -0.00010 0.01533 0.01566 0.02920 D19 -0.00070 0.00005 0.00001 -0.00147 -0.00143 -0.00213 D20 3.13713 0.00003 -0.00002 -0.00063 -0.00076 3.13637 D21 2.10221 0.00102 -0.00008 -0.00352 -0.00369 2.09852 D22 -2.11487 -0.00129 0.00047 -0.04260 -0.04211 -2.15698 D23 -0.00522 0.00001 0.00017 -0.01978 -0.01965 -0.02488 D24 -1.04349 0.00098 -0.00007 -0.00661 -0.00669 -1.05018 D25 1.02262 -0.00133 0.00048 -0.04569 -0.04511 0.97750 D26 3.13226 -0.00003 0.00018 -0.02287 -0.02265 3.10961 Item Value Threshold Converged? Maximum Force 0.009596 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.202270 0.001800 NO RMS Displacement 0.039480 0.001200 NO Predicted change in Energy=-1.496182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.083017 -8.592083 1.284170 2 6 0 11.382439 -7.276587 1.057534 3 1 0 8.086139 -7.027173 1.432328 4 1 0 9.145832 -9.494897 1.646829 5 1 0 11.717571 -9.458307 1.336864 6 1 0 12.325537 -6.793452 0.877108 7 6 0 9.142276 -7.408060 1.337382 8 7 0 10.171217 -6.565769 1.095597 9 7 0 9.688831 -8.646028 1.455544 10 6 0 10.014920 -5.095065 0.908511 11 1 0 9.367457 -4.913089 0.054379 12 1 0 9.510755 -4.683006 1.779808 13 1 0 11.010592 -4.676974 0.763927 14 17 0 6.769503 -5.521748 1.493995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368046 0.000000 3 H 3.384106 3.326902 0.000000 4 H 2.167783 3.204775 2.694183 0.000000 5 H 1.075071 2.224914 4.371136 2.590610 0.000000 6 H 2.223652 1.074898 4.281985 4.242735 2.771723 7 C 2.274032 2.261400 1.126728 2.109659 3.291756 8 N 2.229997 1.404909 2.161905 3.151994 3.288798 9 N 1.405715 2.214067 2.278125 1.025679 2.188531 10 C 3.675743 2.579021 2.779860 4.545212 4.703231 11 H 4.241525 3.263831 2.830172 4.855716 5.275112 12 H 4.242470 3.278954 2.765029 4.827540 5.279179 13 H 3.950187 2.642434 3.810855 5.241109 4.867157 14 Cl 5.298810 4.954709 2.000909 4.632085 6.324916 6 7 8 9 10 6 H 0.000000 7 C 3.274561 0.000000 8 N 2.177308 1.351530 0.000000 9 N 3.273965 1.358400 2.165580 0.000000 10 C 2.867831 2.509060 1.490771 3.607619 0.000000 11 H 3.600401 2.814548 2.112230 4.000172 1.087136 12 H 3.632059 2.785217 2.109301 3.980251 1.087719 13 H 2.494267 3.358315 2.093346 4.240138 1.089526 14 Cl 5.733001 3.035251 3.580553 4.276105 3.325295 11 12 13 14 11 H 0.000000 12 H 1.746590 0.000000 13 H 1.805297 1.811508 0.000000 14 Cl 3.031885 2.880909 4.385599 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 -2.529482 -0.564049 -0.026738 2 6 0 -2.063739 0.722275 -0.028945 3 1 0 0.836335 -0.905876 0.054542 4 1 0 -1.397390 -2.411969 0.026569 5 1 0 -3.533273 -0.948094 -0.053035 6 1 0 -2.591007 1.658545 -0.057079 7 6 0 -0.257725 -0.636720 0.044392 8 7 0 -0.661222 0.652828 0.014546 9 7 0 -1.390243 -1.386352 0.017821 10 6 0 0.271490 1.815765 0.019360 11 1 0 0.870114 1.786457 0.926363 12 1 0 0.960326 1.715457 -0.816449 13 1 0 -0.333727 2.719605 -0.042708 14 17 0 2.766212 -0.382534 -0.018423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2855520 1.1099383 0.8865987 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 339.0413642815 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.79D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000833 0.000233 -0.008716 Ang= 1.00 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.673917155 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0054 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 -0.002546960 0.005455529 -0.000374058 2 6 -0.004774235 -0.003737167 0.000952749 3 1 0.001570345 -0.000365347 -0.000336465 4 1 0.005070653 0.008492209 -0.001943733 5 1 -0.000776069 0.000779727 -0.000023837 6 1 -0.000748527 -0.000412655 0.000133116 7 6 0.005330901 -0.002391662 0.000368326 8 7 0.000820291 -0.002887268 0.000091803 9 7 -0.004169129 -0.005628216 0.001189183 10 6 0.000186021 -0.001505408 0.000342047 11 1 -0.000497066 0.000404999 -0.001707835 12 1 -0.000691364 0.000772501 0.001276326 13 1 0.000160871 0.001232880 -0.000001808 14 17 0.001064269 -0.000210122 0.000034189 ------------------------------------------------------------------- Cartesian Forces: Max 0.008492209 RMS 0.002606192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010075183 RMS 0.002037377 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 7 8 DE= -8.81D-04 DEPred=-1.50D-03 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 3.5676D-01 5.5640D-01 Trust test= 5.89D-01 RLast= 1.85D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00733 0.01291 0.01641 0.01652 Eigenvalues --- 0.01673 0.01732 0.01760 0.01781 0.04363 Eigenvalues --- 0.07687 0.07842 0.08665 0.14964 0.15960 Eigenvalues --- 0.16000 0.16006 0.16052 0.16320 0.19572 Eigenvalues --- 0.22580 0.27119 0.35359 0.35419 0.35587 Eigenvalues --- 0.36364 0.36737 0.37230 0.37356 0.39262 Eigenvalues --- 0.39528 0.43202 0.44471 0.45870 0.56878 Eigenvalues --- 0.66515 RFO step: Lambda=-2.83521787D-04 EMin= 2.51643570D-03 Quartic linear search produced a step of -0.27740. Iteration 1 RMS(Cart)= 0.05004079 RMS(Int)= 0.00295221 Iteration 2 RMS(Cart)= 0.00319723 RMS(Int)= 0.00004070 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00004063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58523 -0.00503 -0.00326 -0.00482 -0.00808 2.57715 R2 2.03159 -0.00109 -0.00101 -0.00099 -0.00201 2.02958 R3 2.65642 -0.00421 -0.00578 -0.00156 -0.00733 2.64909 R4 2.03126 -0.00086 -0.00068 -0.00081 -0.00149 2.02978 R5 2.65489 -0.00434 -0.00476 -0.00222 -0.00698 2.64791 R6 2.12921 -0.00268 -0.00679 0.00121 -0.00559 2.12362 R7 3.78117 -0.00086 -0.00352 -0.00294 -0.00646 3.77471 R8 1.93825 -0.01008 -0.00766 -0.01038 -0.01804 1.92022 R9 2.55402 -0.00433 -0.00285 -0.00257 -0.00543 2.54860 R10 2.56700 -0.00522 -0.00439 -0.00357 -0.00796 2.55904 R11 2.81715 0.00100 -0.00185 0.00243 0.00059 2.81774 R12 2.05439 0.00167 0.00213 0.00103 0.00316 2.05755 R13 2.05549 0.00164 0.00190 0.00116 0.00306 2.05855 R14 2.05891 0.00062 0.00117 0.00013 0.00129 2.06020 A1 2.28329 -0.00022 -0.00535 0.00236 -0.00300 2.28029 A2 1.84852 0.00078 0.00090 0.00157 0.00247 1.85100 A3 2.15137 -0.00056 0.00445 -0.00393 0.00052 2.15190 A4 2.28107 -0.00020 -0.00550 0.00246 -0.00304 2.27803 A5 1.86851 0.00034 -0.00003 0.00072 0.00069 1.86920 A6 2.13360 -0.00015 0.00553 -0.00318 0.00235 2.13595 A7 2.11533 -0.00256 0.01423 -0.01169 0.00255 2.11788 A8 2.31569 0.00058 -0.01529 0.00844 -0.00683 2.30885 A9 1.85168 0.00198 0.00116 0.00315 0.00431 1.85599 A10 1.92398 -0.00151 -0.00118 -0.00243 -0.00362 1.92036 A11 2.19707 0.00251 0.00872 -0.00102 0.00770 2.20477 A12 2.16211 -0.00100 -0.00754 0.00344 -0.00409 2.15802 A13 2.18898 0.00109 0.00680 -0.00088 0.00592 2.19490 A14 1.93208 -0.00159 -0.00085 -0.00300 -0.00385 1.92823 A15 2.16212 0.00050 -0.00595 0.00387 -0.00208 2.16004 A16 1.90305 -0.00005 0.00031 -0.00019 0.00013 1.90319 A17 1.89842 0.00001 0.00120 -0.00049 0.00072 1.89914 A18 1.87487 0.00147 0.00541 0.00132 0.00672 1.88160 A19 1.86490 0.00005 0.00818 -0.00412 0.00408 1.86899 A20 1.95602 -0.00076 -0.00649 0.00079 -0.00570 1.95032 A21 1.96547 -0.00070 -0.00841 0.00261 -0.00581 1.95966 A22 2.67532 -0.00204 -0.03004 0.06571 0.03567 2.71100 A23 3.34508 0.00143 0.01098 0.12080 0.13178 3.47686 D1 0.00058 0.00001 -0.00006 0.00034 0.00026 0.00084 D2 -3.14075 -0.00003 0.00024 -0.00086 -0.00061 -3.14135 D3 3.14096 0.00004 -0.00027 0.00116 0.00088 -3.14134 D4 -0.00037 -0.00001 0.00003 -0.00004 0.00002 -0.00036 D5 -3.13687 0.00000 -0.00005 0.00008 -0.00001 -3.13688 D6 0.00157 -0.00007 -0.00027 -0.00202 -0.00229 -0.00072 D7 0.00362 0.00003 -0.00025 0.00083 0.00056 0.00418 D8 -3.14112 -0.00005 -0.00047 -0.00127 -0.00173 3.14033 D9 -0.00094 0.00008 0.00021 0.00208 0.00226 0.00132 D10 3.13437 0.00004 0.00093 0.00006 0.00093 3.13530 D11 3.14089 0.00004 0.00049 0.00100 0.00149 -3.14081 D12 -0.00700 0.00000 0.00121 -0.00101 0.00016 -0.00684 D13 3.11389 -0.00010 0.00318 -0.00592 -0.00290 3.11099 D14 -0.02157 -0.00008 0.00244 -0.00394 -0.00166 -0.02323 D15 0.00188 -0.00012 -0.00037 -0.00326 -0.00362 -0.00174 D16 -3.13358 -0.00009 -0.00112 -0.00128 -0.00238 -3.13596 D17 -3.10931 0.00017 -0.00416 0.00687 0.00255 -3.10675 D18 0.02920 0.00010 -0.00434 0.00480 0.00034 0.02954 D19 -0.00213 0.00012 0.00040 0.00326 0.00366 0.00152 D20 3.13637 0.00005 0.00021 0.00119 0.00144 3.13781 D21 2.09852 -0.00025 0.00102 -0.01428 -0.01323 2.08528 D22 -2.15698 -0.00022 0.01168 -0.01957 -0.00789 -2.16487 D23 -0.02488 -0.00018 0.00545 -0.01592 -0.01046 -0.03534 D24 -1.05018 -0.00030 0.00186 -0.01658 -0.01472 -1.06491 D25 0.97750 -0.00027 0.01251 -0.02187 -0.00938 0.96812 D26 3.10961 -0.00022 0.00628 -0.01822 -0.01195 3.09766 Item Value Threshold Converged? Maximum Force 0.010075 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.289845 0.001800 NO RMS Displacement 0.051137 0.001200 NO Predicted change in Energy=-2.890075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.078300 -8.587093 1.301759 2 6 0 11.380563 -7.276021 1.079054 3 1 0 8.084664 -7.039352 1.369453 4 1 0 9.139701 -9.485563 1.613346 5 1 0 11.714588 -9.449314 1.373945 6 1 0 12.328149 -6.795179 0.922256 7 6 0 9.142481 -7.412394 1.300712 8 7 0 10.171198 -6.568323 1.081243 9 7 0 9.684102 -8.646221 1.435408 10 6 0 10.007032 -5.099455 0.884250 11 1 0 9.390447 -4.925787 0.003812 12 1 0 9.469175 -4.688500 1.737764 13 1 0 11.000700 -4.664787 0.773598 14 17 0 6.824985 -5.514248 1.647375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363771 0.000000 3 H 3.370748 3.317122 0.000000 4 H 2.159282 3.192022 2.675170 0.000000 5 H 1.074010 2.218498 4.357096 2.586246 0.000000 6 H 2.217454 1.074111 4.273965 4.228708 2.761324 7 C 2.264357 2.253163 1.123772 2.096611 3.281789 8 N 2.224162 1.401216 2.158369 3.139651 3.281438 9 N 1.401836 2.209619 2.268167 1.016135 2.184401 10 C 3.672267 2.581080 2.773828 4.530098 4.698597 11 H 4.235407 3.261949 2.834996 4.842007 5.266990 12 H 4.240096 3.283682 2.753004 4.809974 5.276324 13 H 3.958467 2.656340 3.807476 5.235301 4.874602 14 Cl 5.258566 4.917330 1.997492 4.596783 6.282334 6 7 8 9 10 6 H 0.000000 7 C 3.266904 0.000000 8 N 2.174668 1.348659 0.000000 9 N 3.268129 1.354188 2.163413 0.000000 10 C 2.874805 2.504111 1.491083 3.603832 0.000000 11 H 3.601147 2.815430 2.113848 3.997165 1.088811 12 H 3.643745 2.778011 2.111300 3.975068 1.089340 13 H 2.514515 3.358597 2.099087 4.245378 1.090210 14 Cl 5.696613 3.015613 3.553691 4.246026 3.298460 11 12 13 14 11 H 0.000000 12 H 1.751883 0.000000 13 H 1.803776 1.809902 0.000000 14 Cl 3.103092 2.771602 4.349905 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 -2.514350 -0.559758 -0.075086 2 6 0 -2.048900 0.722078 -0.086256 3 1 0 0.827917 -0.905678 0.192367 4 1 0 -1.390962 -2.396471 0.089177 5 1 0 -3.515907 -0.941082 -0.145605 6 1 0 -2.575084 1.654930 -0.167692 7 6 0 -0.259429 -0.631661 0.118495 8 7 0 -0.654580 0.655129 0.035379 9 7 0 -1.385529 -1.380982 0.053356 10 6 0 0.286231 1.811626 0.062152 11 1 0 0.825151 1.809383 1.008233 12 1 0 1.025305 1.681589 -0.727480 13 1 0 -0.300273 2.721591 -0.066432 14 17 0 2.741370 -0.388059 -0.054091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816238 1.1253707 0.8980648 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 340.2511870277 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.69D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000758 0.000379 0.001485 Ang= 0.20 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.674221675 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0053 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 -0.000105133 0.001037321 0.000098321 2 6 -0.001283873 -0.000942984 0.000049084 3 1 0.002038257 -0.000115243 0.002279855 4 1 0.001415597 0.001745565 -0.000465538 5 1 -0.000335332 0.000114563 0.000139170 6 1 -0.000326021 0.000014266 0.000057744 7 6 0.000285390 -0.001332399 -0.002840882 8 7 0.000027833 0.000228248 0.000186395 9 7 -0.001265111 -0.001453768 0.000772450 10 6 0.000793013 0.000013736 0.000446264 11 1 0.000412483 0.000379346 -0.000716670 12 1 -0.001478240 -0.000408234 0.000485597 13 1 0.000296570 0.000114447 -0.000380849 14 17 -0.000475435 0.000605137 -0.000110940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840882 RMS 0.000950493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281809 RMS 0.000612542 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 4 6 3 7 8 9 DE= -3.05D-04 DEPred=-2.89D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.0000D-01 4.3019D-01 Trust test= 1.05D+00 RLast= 1.43D-01 DXMaxT set to 4.30D-01 ITU= 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00679 0.01291 0.01641 0.01653 Eigenvalues --- 0.01672 0.01725 0.01735 0.02022 0.04269 Eigenvalues --- 0.07635 0.07843 0.08655 0.14965 0.15762 Eigenvalues --- 0.16000 0.16056 0.16221 0.16407 0.19263 Eigenvalues --- 0.22706 0.27408 0.34216 0.35374 0.35421 Eigenvalues --- 0.35927 0.36715 0.36935 0.37293 0.38206 Eigenvalues --- 0.39651 0.41135 0.43969 0.45937 0.47104 Eigenvalues --- 0.66135 RFO step: Lambda=-7.25844128D-04 EMin= 3.01060695D-03 Quartic linear search produced a step of 0.03117. Iteration 1 RMS(Cart)= 0.05454960 RMS(Int)= 0.00257986 Iteration 2 RMS(Cart)= 0.00279426 RMS(Int)= 0.00026578 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00026574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57715 -0.00088 -0.00025 -0.01139 -0.01177 2.56538 R2 2.02958 -0.00028 -0.00006 -0.00191 -0.00197 2.02761 R3 2.64909 -0.00083 -0.00023 -0.00561 -0.00588 2.64321 R4 2.02978 -0.00029 -0.00005 -0.00116 -0.00120 2.02857 R5 2.64791 -0.00100 -0.00022 -0.00747 -0.00773 2.64018 R6 2.12362 -0.00119 -0.00017 -0.01451 -0.01469 2.10893 R7 3.77471 0.00075 -0.00020 -0.00572 -0.00592 3.76879 R8 1.92022 -0.00228 -0.00056 -0.02311 -0.02367 1.89655 R9 2.54860 -0.00080 -0.00017 -0.00384 -0.00391 2.54469 R10 2.55904 -0.00078 -0.00025 -0.01259 -0.01272 2.54632 R11 2.81774 0.00010 0.00002 0.00097 0.00099 2.81873 R12 2.05755 0.00048 0.00010 0.00283 0.00293 2.06048 R13 2.05855 0.00096 0.00010 0.00454 0.00464 2.06319 R14 2.06020 0.00035 0.00004 -0.00324 -0.00320 2.05700 A1 2.28029 0.00018 -0.00009 -0.00035 -0.00045 2.27984 A2 1.85100 0.00009 0.00008 0.00447 0.00453 1.85552 A3 2.15190 -0.00027 0.00002 -0.00412 -0.00411 2.14779 A4 2.27803 -0.00002 -0.00009 -0.00080 -0.00088 2.27715 A5 1.86920 0.00036 0.00002 -0.00118 -0.00118 1.86802 A6 2.13595 -0.00034 0.00007 0.00198 0.00206 2.13801 A7 2.11788 -0.00111 0.00008 -0.02200 -0.02266 2.09522 A8 2.30885 0.00042 -0.00021 0.01587 0.01470 2.32355 A9 1.85599 0.00066 0.00013 0.00420 0.00404 1.86003 A10 1.92036 -0.00060 -0.00011 -0.00280 -0.00275 1.91761 A11 2.20477 0.00060 0.00024 0.00300 0.00310 2.20787 A12 2.15802 -0.00001 -0.00013 -0.00031 -0.00059 2.15743 A13 2.19490 0.00002 0.00018 0.00504 0.00505 2.19995 A14 1.92823 -0.00051 -0.00012 -0.00470 -0.00465 1.92357 A15 2.16004 0.00048 -0.00006 -0.00043 -0.00065 2.15939 A16 1.90319 0.00032 0.00000 0.00091 0.00091 1.90410 A17 1.89914 -0.00091 0.00002 -0.00620 -0.00618 1.89296 A18 1.88160 0.00020 0.00021 0.00843 0.00864 1.89024 A19 1.86899 0.00005 0.00013 -0.00226 -0.00214 1.86685 A20 1.95032 -0.00051 -0.00018 -0.00943 -0.00961 1.94071 A21 1.95966 0.00081 -0.00018 0.00829 0.00810 1.96776 A22 2.71100 -0.00049 0.00111 0.01974 0.02086 2.73185 A23 3.47686 -0.00064 0.00411 -0.01556 -0.01145 3.46541 D1 0.00084 0.00005 0.00001 0.00340 0.00354 0.00438 D2 -3.14135 0.00017 -0.00002 0.00785 0.00783 -3.13352 D3 -3.14134 -0.00012 0.00003 -0.00534 -0.00530 3.13654 D4 -0.00036 0.00000 0.00000 -0.00089 -0.00101 -0.00136 D5 -3.13688 0.00028 0.00000 0.01649 0.01677 -3.12010 D6 -0.00072 0.00005 -0.00007 -0.00176 -0.00178 -0.00250 D7 0.00418 0.00013 0.00002 0.00856 0.00877 0.01294 D8 3.14033 -0.00011 -0.00005 -0.00969 -0.00979 3.13055 D9 0.00132 -0.00004 0.00007 0.00327 0.00348 0.00480 D10 3.13530 -0.00020 0.00003 -0.01359 -0.01333 3.12197 D11 -3.14081 0.00007 0.00005 0.00727 0.00735 -3.13346 D12 -0.00684 -0.00010 0.00000 -0.00958 -0.00945 -0.01629 D13 3.11099 -0.00088 -0.00009 -0.06426 -0.06345 3.04754 D14 -0.02323 -0.00072 -0.00005 -0.04797 -0.04724 -0.07047 D15 -0.00174 0.00007 -0.00011 -0.00429 -0.00453 -0.00627 D16 -3.13596 0.00022 -0.00007 0.01200 0.01167 -3.12429 D17 -3.10675 0.00106 0.00008 0.07392 0.07475 -3.03201 D18 0.02954 0.00083 0.00001 0.05612 0.05673 0.08627 D19 0.00152 -0.00007 0.00011 0.00374 0.00390 0.00542 D20 3.13781 -0.00030 0.00004 -0.01405 -0.01412 3.12369 D21 2.08528 -0.00042 -0.00041 -0.09500 -0.09547 1.98982 D22 -2.16487 -0.00068 -0.00025 -0.10064 -0.10093 -2.26580 D23 -0.03534 -0.00012 -0.00033 -0.08920 -0.08957 -0.12490 D24 -1.06491 -0.00061 -0.00046 -0.11404 -0.11445 -1.17936 D25 0.96812 -0.00087 -0.00029 -0.11967 -0.11992 0.84821 D26 3.09766 -0.00030 -0.00037 -0.10823 -0.10855 2.98911 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.206442 0.001800 NO RMS Displacement 0.055058 0.001200 NO Predicted change in Energy=-3.943292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.073058 -8.583459 1.298532 2 6 0 11.375228 -7.279640 1.071234 3 1 0 8.107042 -7.024077 1.397408 4 1 0 9.143398 -9.473670 1.614357 5 1 0 11.709294 -9.442912 1.386876 6 1 0 12.323985 -6.800017 0.922345 7 6 0 9.143622 -7.420955 1.281446 8 7 0 10.168387 -6.575813 1.060307 9 7 0 9.681473 -8.648160 1.423982 10 6 0 10.000094 -5.106065 0.869491 11 1 0 9.477922 -4.925869 -0.070589 12 1 0 9.359931 -4.724926 1.667576 13 1 0 10.986890 -4.646621 0.865886 14 17 0 6.865762 -5.500055 1.735124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357540 0.000000 3 H 3.352417 3.294350 0.000000 4 H 2.148443 3.176447 2.668633 0.000000 5 H 1.072967 2.211555 4.339019 2.576143 0.000000 6 H 2.210656 1.073473 4.249529 4.212295 2.752912 7 C 2.252651 2.245936 1.116000 2.079536 3.268348 8 N 2.214909 1.397125 2.136287 3.123323 3.271283 9 N 1.398726 2.205921 2.262119 1.003610 2.178317 10 C 3.664369 2.579947 2.746109 4.512729 4.690127 11 H 4.218639 3.231682 2.904618 4.861424 5.244701 12 H 4.237838 3.308112 2.632265 4.753976 5.278038 13 H 3.961477 2.669412 3.772047 5.221022 4.878289 14 Cl 5.234437 4.893154 1.994360 4.581684 6.255173 6 7 8 9 10 6 H 0.000000 7 C 3.260250 0.000000 8 N 2.171613 1.346593 0.000000 9 N 3.263456 1.347454 2.159622 0.000000 10 C 2.876237 2.502392 1.491608 3.599364 0.000000 11 H 3.549426 2.857483 2.116124 4.016295 1.090360 12 H 3.694183 2.732116 2.109066 3.943918 1.091794 13 H 2.535375 3.356673 2.104645 4.245928 1.088516 14 Cl 5.669454 3.014021 3.538356 4.235045 3.275451 11 12 13 14 11 H 0.000000 12 H 1.753715 0.000000 13 H 1.797762 1.815443 0.000000 14 Cl 3.227021 2.612712 4.297397 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 -2.504529 -0.549087 -0.098585 2 6 0 -2.036375 0.725106 -0.112016 3 1 0 0.816475 -0.891437 0.205433 4 1 0 -1.397135 -2.378651 0.106796 5 1 0 -3.503341 -0.927503 -0.200739 6 1 0 -2.556523 1.657354 -0.224734 7 6 0 -0.268181 -0.633014 0.158586 8 7 0 -0.650769 0.653691 0.052152 9 7 0 -1.389211 -1.375658 0.072529 10 6 0 0.300096 1.802650 0.077523 11 1 0 0.739964 1.879773 1.072235 12 1 0 1.116270 1.591287 -0.616163 13 1 0 -0.248748 2.706359 -0.181221 14 17 0 2.727460 -0.391608 -0.069848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2959535 1.1337625 0.9055017 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 341.3362755553 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.55D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001833 0.000708 0.001753 Ang= 0.30 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.674606534 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0052 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 0.002264039 -0.006221380 0.001093804 2 6 0.002105587 0.003049663 -0.001472776 3 1 -0.002916213 -0.001557352 0.000294263 4 1 -0.004023972 -0.007711006 0.001379838 5 1 0.000263257 -0.000499366 -0.000170006 6 1 0.000028371 0.000193289 -0.000257712 7 6 -0.000850970 0.004739583 -0.001212658 8 7 0.000734674 0.003680984 0.000236698 9 7 0.003573592 0.003948079 -0.000040146 10 6 -0.001060197 0.000190905 -0.000409530 11 1 0.001091335 0.000045529 -0.000455197 12 1 -0.001296833 -0.000834294 -0.000035007 13 1 0.001599780 -0.000152748 0.000198622 14 17 -0.001512450 0.001128112 0.000849807 ------------------------------------------------------------------- Cartesian Forces: Max 0.007711006 RMS 0.002335698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008761751 RMS 0.001924771 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 3 7 8 9 10 DE= -3.85D-04 DEPred=-3.94D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 7.2350D-01 8.7915D-01 Trust test= 9.76D-01 RLast= 2.93D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00768 0.01316 0.01641 0.01649 Eigenvalues --- 0.01673 0.01730 0.01770 0.02463 0.04940 Eigenvalues --- 0.07523 0.07832 0.08537 0.14563 0.15812 Eigenvalues --- 0.16004 0.16040 0.16134 0.16330 0.20520 Eigenvalues --- 0.22683 0.26977 0.35359 0.35422 0.35479 Eigenvalues --- 0.36385 0.36791 0.37133 0.37268 0.38463 Eigenvalues --- 0.39511 0.43380 0.44244 0.45999 0.63586 Eigenvalues --- 0.95165 RFO step: Lambda=-1.55509997D-03 EMin= 3.00308052D-04 Quartic linear search produced a step of 0.01601. Iteration 1 RMS(Cart)= 0.16694264 RMS(Int)= 0.03976473 Iteration 2 RMS(Cart)= 0.08953751 RMS(Int)= 0.00705506 Iteration 3 RMS(Cart)= 0.00712839 RMS(Int)= 0.00154675 Iteration 4 RMS(Cart)= 0.00004052 RMS(Int)= 0.00154664 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56538 0.00511 -0.00019 -0.00924 -0.00997 2.55540 R2 2.02761 0.00054 -0.00003 -0.00056 -0.00060 2.02702 R3 2.64321 0.00227 -0.00009 0.00051 0.00028 2.64349 R4 2.02857 0.00015 -0.00002 -0.00011 -0.00012 2.02845 R5 2.64018 0.00298 -0.00012 -0.00453 -0.00484 2.63535 R6 2.10893 0.00411 -0.00024 -0.02770 -0.02794 2.08100 R7 3.76879 0.00195 -0.00009 0.00986 0.00976 3.77856 R8 1.89655 0.00876 -0.00038 -0.01745 -0.01783 1.87872 R9 2.54469 0.00347 -0.00006 0.00395 0.00433 2.54902 R10 2.54632 0.00571 -0.00020 -0.01212 -0.01188 2.53444 R11 2.81873 -0.00065 0.00002 0.00197 0.00199 2.82072 R12 2.06048 -0.00030 0.00005 0.00072 0.00077 2.06125 R13 2.06319 0.00044 0.00007 0.00595 0.00602 2.06921 R14 2.05700 0.00139 -0.00005 -0.01002 -0.01007 2.04693 A1 2.27984 0.00070 -0.00001 0.00652 0.00652 2.28636 A2 1.85552 -0.00129 0.00007 0.00451 0.00449 1.86001 A3 2.14779 0.00060 -0.00007 -0.01113 -0.01117 2.13662 A4 2.27715 -0.00036 -0.00001 0.00264 0.00269 2.27984 A5 1.86802 0.00110 -0.00002 -0.00137 -0.00150 1.86653 A6 2.13801 -0.00073 0.00003 -0.00128 -0.00119 2.13682 A7 2.09522 0.00372 -0.00036 -0.06432 -0.06693 2.02830 A8 2.32355 -0.00295 0.00024 0.04884 0.04343 2.36698 A9 1.86003 -0.00081 0.00006 0.00271 0.00156 1.86158 A10 1.91761 -0.00009 -0.00004 -0.00226 -0.00160 1.91601 A11 2.20787 -0.00087 0.00005 -0.00842 -0.00876 2.19911 A12 2.15743 0.00096 -0.00001 0.01007 0.00942 2.16686 A13 2.19995 -0.00134 0.00008 -0.00139 -0.00197 2.19799 A14 1.92357 0.00110 -0.00007 -0.00363 -0.00301 1.92056 A15 2.15939 0.00025 -0.00001 0.00439 0.00391 2.16330 A16 1.90410 0.00043 0.00001 0.00296 0.00293 1.90703 A17 1.89296 -0.00098 -0.00010 -0.01779 -0.01793 1.87503 A18 1.89024 -0.00109 0.00014 0.00646 0.00661 1.89685 A19 1.86685 0.00038 -0.00003 -0.01548 -0.01561 1.85124 A20 1.94071 0.00001 -0.00015 -0.01188 -0.01204 1.92867 A21 1.96776 0.00123 0.00013 0.03469 0.03485 2.00261 A22 2.73185 0.00254 0.00033 0.22965 0.22998 2.96184 A23 3.46541 0.00070 -0.00018 0.33474 0.33456 3.79997 D1 0.00438 -0.00003 0.00006 0.00730 0.00817 0.01255 D2 -3.13352 -0.00012 0.00013 0.00787 0.00784 -3.12568 D3 3.13654 0.00009 -0.00008 -0.00364 -0.00348 3.13305 D4 -0.00136 0.00000 -0.00002 -0.00306 -0.00381 -0.00518 D5 -3.12010 -0.00012 0.00027 0.02832 0.02998 -3.09012 D6 -0.00250 0.00012 -0.00003 -0.00012 -0.00002 -0.00252 D7 0.01294 -0.00001 0.00014 0.01853 0.01967 0.03261 D8 3.13055 0.00023 -0.00016 -0.00992 -0.01033 3.12022 D9 0.00480 -0.00012 0.00006 0.00528 0.00643 0.01123 D10 3.12197 -0.00004 -0.00021 -0.02206 -0.02043 3.10154 D11 -3.13346 -0.00020 0.00012 0.00579 0.00612 -3.12734 D12 -0.01629 -0.00012 -0.00015 -0.02155 -0.02074 -0.03703 D13 3.04754 -0.00051 -0.00102 -0.12932 -0.12455 2.92300 D14 -0.07047 -0.00055 -0.00076 -0.10263 -0.09799 -0.16847 D15 -0.00627 0.00020 -0.00007 -0.00531 -0.00638 -0.01265 D16 -3.12429 0.00016 0.00019 0.02139 0.02017 -3.10411 D17 -3.03201 0.00013 0.00120 0.15935 0.16518 -2.86682 D18 0.08627 0.00034 0.00091 0.13161 0.13581 0.22208 D19 0.00542 -0.00019 0.00006 0.00335 0.00395 0.00937 D20 3.12369 0.00001 -0.00023 -0.02439 -0.02543 3.09827 D21 1.98982 -0.00101 -0.00153 -0.23976 -0.24166 1.74816 D22 -2.26580 -0.00087 -0.00162 -0.26634 -0.26823 -2.53403 D23 -0.12490 -0.00062 -0.00143 -0.23100 -0.23277 -0.35768 D24 -1.17936 -0.00095 -0.00183 -0.27085 -0.27239 -1.45175 D25 0.84821 -0.00080 -0.00192 -0.29742 -0.29896 0.54924 D26 2.98911 -0.00056 -0.00174 -0.26209 -0.26351 2.72560 Item Value Threshold Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 1.205879 0.001800 NO RMS Displacement 0.243872 0.001200 NO Predicted change in Energy=-1.281778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.042250 -8.559275 1.349407 2 6 0 11.350442 -7.263203 1.117402 3 1 0 8.118142 -6.974778 1.264908 4 1 0 9.110843 -9.459078 1.543362 5 1 0 11.669843 -9.411514 1.523760 6 1 0 12.302913 -6.774095 1.041397 7 6 0 9.112414 -7.431092 1.138902 8 7 0 10.144226 -6.576888 0.980195 9 7 0 9.645854 -8.642149 1.356868 10 6 0 9.990312 -5.108424 0.761203 11 1 0 9.803391 -4.919981 -0.296778 12 1 0 9.085593 -4.790961 1.290051 13 1 0 10.899227 -4.612938 1.080053 14 17 0 7.140638 -5.627864 2.373247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352262 0.000000 3 H 3.326887 3.248494 0.000000 4 H 2.139531 3.165298 2.689747 0.000000 5 H 1.072652 2.209612 4.315004 2.559516 0.000000 6 H 2.207036 1.073407 4.195538 4.201239 2.754892 7 C 2.245301 2.244420 1.101216 2.067926 3.257396 8 N 2.207401 1.394565 2.084321 3.113206 3.264670 9 N 1.398873 2.205552 2.263292 0.994177 2.171705 10 C 3.655260 2.572917 2.691099 4.507041 4.681762 11 H 4.182004 3.143877 3.082388 4.946629 5.193445 12 H 4.246436 3.357280 2.388650 4.675053 5.299290 13 H 3.958103 2.688660 3.653340 5.186332 4.880272 14 Cl 4.986381 4.687636 1.999527 4.387325 5.962494 6 7 8 9 10 6 H 0.000000 7 C 3.258901 0.000000 8 N 2.168540 1.348884 0.000000 9 N 3.263298 1.341167 2.157675 0.000000 10 C 2.863755 2.511602 1.492660 3.600095 0.000000 11 H 3.387634 2.973938 2.119474 4.076016 1.090768 12 H 3.787585 2.644590 2.099108 3.892302 1.094979 13 H 2.577291 3.337388 2.106442 4.228725 1.083189 14 Cl 5.453142 2.943321 3.444240 4.049080 3.314988 11 12 13 14 11 H 0.000000 12 H 1.746398 0.000000 13 H 1.786280 1.834410 0.000000 14 Cl 3.836716 2.378355 4.102368 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 -2.372827 -0.619605 -0.277070 2 6 0 -1.949528 0.663205 -0.338949 3 1 0 0.821356 -0.715330 0.648245 4 1 0 -1.290461 -2.354613 0.352077 5 1 0 -3.307715 -1.066305 -0.554605 6 1 0 -2.453429 1.550099 -0.673175 7 6 0 -0.254712 -0.568407 0.466130 8 7 0 -0.637447 0.681456 0.133196 9 7 0 -1.304545 -1.368315 0.227957 10 6 0 0.253259 1.877192 0.203146 11 1 0 0.261518 2.260551 1.224293 12 1 0 1.274118 1.538199 -0.001575 13 1 0 -0.120644 2.628863 -0.481314 14 17 0 2.608944 -0.420457 -0.197738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8986810 1.2210953 0.9681622 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 344.3936874502 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015000 0.002929 -0.004453 Ang= 1.82 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.673390705 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0051 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 0.003558706 -0.011710374 0.003244624 2 6 0.004246727 0.005620394 -0.002884241 3 1 -0.011046168 -0.009083735 0.002951983 4 1 -0.008728692 -0.014990728 0.002937063 5 1 0.000856815 -0.000348296 -0.000306518 6 1 0.000272145 -0.000174464 -0.000240549 7 6 0.003674112 0.018400361 -0.005771605 8 7 0.005498231 0.006080912 -0.001056066 9 7 0.005847308 0.007425304 -0.000549695 10 6 -0.006863844 -0.005381366 -0.009117506 11 1 0.004663791 -0.001236942 -0.003763469 12 1 0.001247329 -0.000761822 0.009133971 13 1 0.001661364 0.002732626 0.003727658 14 17 -0.004887824 0.003428129 0.001694350 ------------------------------------------------------------------- Cartesian Forces: Max 0.018400361 RMS 0.006230390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017566342 RMS 0.005014386 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 3 7 8 9 11 10 DE= 1.22D-03 DEPred=-1.28D-03 R=-9.49D-01 Trust test=-9.49D-01 RLast= 8.17D-01 DXMaxT set to 3.62D-01 ITU= -1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.01278 0.01358 0.01631 0.01642 Eigenvalues --- 0.01691 0.01735 0.01781 0.02422 0.04561 Eigenvalues --- 0.07584 0.08127 0.09117 0.11347 0.15818 Eigenvalues --- 0.15883 0.16012 0.16138 0.16656 0.20765 Eigenvalues --- 0.21708 0.24508 0.32602 0.35414 0.35430 Eigenvalues --- 0.36097 0.36316 0.37168 0.37318 0.37772 Eigenvalues --- 0.39464 0.43054 0.44399 0.44589 0.61010 Eigenvalues --- 0.63657 RFO step: Lambda=-2.23472444D-03 EMin= 4.03713246D-03 Quartic linear search produced a step of -0.59995. Iteration 1 RMS(Cart)= 0.10105527 RMS(Int)= 0.00870515 Iteration 2 RMS(Cart)= 0.01615499 RMS(Int)= 0.00038857 Iteration 3 RMS(Cart)= 0.00026792 RMS(Int)= 0.00033058 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55540 0.00892 0.00598 0.01402 0.02023 2.57564 R2 2.02702 0.00073 0.00036 -0.00062 -0.00027 2.02675 R3 2.64349 0.00418 -0.00017 0.00394 0.00389 2.64738 R4 2.02845 0.00018 0.00007 -0.00289 -0.00282 2.02563 R5 2.63535 0.00556 0.00290 0.00463 0.00755 2.64289 R6 2.08100 0.01276 0.01676 0.02322 0.03998 2.12098 R7 3.77856 0.00564 -0.00586 0.09639 0.09053 3.86909 R8 1.87872 0.01757 0.01069 0.01822 0.02892 1.90764 R9 2.54902 0.00718 -0.00260 0.00466 0.00184 2.55087 R10 2.53444 0.01078 0.00713 0.02222 0.02920 2.56364 R11 2.82072 -0.00479 -0.00119 0.00325 0.00206 2.82278 R12 2.06125 0.00264 -0.00046 0.00426 0.00380 2.06505 R13 2.06921 0.00316 -0.00361 0.00795 0.00433 2.07355 R14 2.04693 0.00374 0.00604 0.01297 0.01901 2.06594 A1 2.28636 0.00064 -0.00391 0.01580 0.01166 2.29802 A2 1.86001 -0.00230 -0.00270 -0.00912 -0.01177 1.84825 A3 2.13662 0.00168 0.00670 -0.00623 0.00025 2.13687 A4 2.27984 -0.00100 -0.00161 0.00531 0.00364 2.28348 A5 1.86653 0.00152 0.00090 0.01653 0.01748 1.88401 A6 2.13682 -0.00052 0.00071 -0.02181 -0.02115 2.11567 A7 2.02830 0.01628 0.04015 0.00801 0.04932 2.07762 A8 2.36698 -0.01308 -0.02606 -0.01952 -0.04417 2.32281 A9 1.86158 -0.00308 -0.00093 0.00890 0.00847 1.87006 A10 1.91601 0.00094 0.00096 -0.01365 -0.01309 1.90292 A11 2.19911 0.00027 0.00526 0.00174 0.00710 2.20621 A12 2.16686 -0.00121 -0.00565 0.01250 0.00697 2.17382 A13 2.19799 -0.00218 0.00118 -0.02046 -0.01938 2.17861 A14 1.92056 0.00294 0.00181 -0.00247 -0.00103 1.91953 A15 2.16330 -0.00070 -0.00234 0.02412 0.02168 2.18498 A16 1.90703 -0.00133 -0.00176 0.00277 0.00104 1.90807 A17 1.87503 -0.00472 0.01076 -0.01922 -0.00855 1.86648 A18 1.89685 0.00058 -0.00397 -0.01011 -0.01419 1.88266 A19 1.85124 0.00755 0.00937 0.00747 0.01689 1.86813 A20 1.92867 0.00028 0.00722 0.00733 0.01456 1.94323 A21 2.00261 -0.00244 -0.02091 0.01133 -0.00982 1.99279 A22 2.96184 0.00261 -0.13798 0.02201 -0.11597 2.84587 A23 3.79997 -0.00940 -0.20072 0.03454 -0.16618 3.63379 D1 0.01255 -0.00071 -0.00490 -0.00662 -0.01162 0.00093 D2 -3.12568 -0.00017 -0.00471 -0.01781 -0.02248 3.13503 D3 3.13305 0.00027 0.00209 0.01794 0.02006 -3.13007 D4 -0.00518 0.00081 0.00229 0.00676 0.00921 0.00403 D5 -3.09012 -0.00163 -0.01799 -0.02342 -0.04097 -3.13109 D6 -0.00252 -0.00045 0.00001 0.00144 0.00143 -0.00108 D7 0.03261 -0.00076 -0.01180 -0.00113 -0.01274 0.01987 D8 3.12022 0.00041 0.00620 0.02373 0.02967 -3.13330 D9 0.01123 -0.00091 -0.00385 -0.01288 -0.01691 -0.00568 D10 3.10154 -0.00103 0.01226 0.00000 0.01181 3.11335 D11 -3.12734 -0.00042 -0.00367 -0.02299 -0.02656 3.12928 D12 -0.03703 -0.00054 0.01244 -0.01012 0.00215 -0.03488 D13 2.92300 -0.00105 0.07472 0.00075 0.07481 2.99781 D14 -0.16847 -0.00099 0.05879 -0.01147 0.04673 -0.12173 D15 -0.01265 0.00066 0.00383 0.01366 0.01757 0.00492 D16 -3.10411 0.00072 -0.01210 0.00144 -0.01051 -3.11463 D17 -2.86682 -0.00372 -0.09910 0.00106 -0.09887 -2.96569 D18 0.22208 -0.00263 -0.08148 0.02369 -0.05781 0.16426 D19 0.00937 -0.00013 -0.00237 -0.00925 -0.01177 -0.00240 D20 3.09827 0.00096 0.01526 0.01338 0.02929 3.12756 D21 1.74816 -0.00194 0.14498 -0.12200 0.02295 1.77111 D22 -2.53403 0.00375 0.16093 -0.12199 0.03876 -2.49527 D23 -0.35768 -0.00184 0.13965 -0.12645 0.01325 -0.34443 D24 -1.45175 -0.00201 0.16342 -0.10814 0.05537 -1.39639 D25 0.54924 0.00369 0.17937 -0.10812 0.07118 0.62042 D26 2.72560 -0.00190 0.15809 -0.11259 0.04566 2.77126 Item Value Threshold Converged? Maximum Force 0.017566 0.000450 NO RMS Force 0.005014 0.000300 NO Maximum Displacement 0.503070 0.001800 NO RMS Displacement 0.113395 0.001200 NO Predicted change in Energy=-1.864980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.068554 -8.583418 1.326071 2 6 0 11.363686 -7.275779 1.079778 3 1 0 8.098298 -7.009181 1.345651 4 1 0 9.146170 -9.494391 1.593408 5 1 0 11.694858 -9.446774 1.438487 6 1 0 12.305687 -6.784967 0.935754 7 6 0 9.134691 -7.421195 1.219746 8 7 0 10.160013 -6.566106 1.020602 9 7 0 9.671785 -8.652505 1.409002 10 6 0 10.007319 -5.095952 0.804687 11 1 0 9.726596 -4.910383 -0.234989 12 1 0 9.166633 -4.766806 1.428320 13 1 0 10.960379 -4.620050 1.050425 14 17 0 6.911415 -5.524732 2.107034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362968 0.000000 3 H 3.361699 3.287023 0.000000 4 H 2.144038 3.178589 2.708448 0.000000 5 H 1.072511 2.225212 4.345771 2.553836 0.000000 6 H 2.217492 1.071917 4.233250 4.213791 2.776881 7 C 2.258736 2.238114 1.122372 2.106632 3.271891 8 N 2.233451 1.398559 2.133692 3.151324 3.290688 9 N 1.400933 2.205966 2.276047 1.009480 2.173605 10 C 3.682455 2.582064 2.756348 4.550817 4.709474 11 H 4.210576 3.162875 3.091073 4.969212 5.220482 12 H 4.265476 3.353128 2.485241 4.730512 5.319223 13 H 3.974414 2.686339 3.739868 5.229282 4.897685 14 Cl 5.219890 4.893274 2.047433 4.584336 6.221792 6 7 8 9 10 6 H 0.000000 7 C 3.246637 0.000000 8 N 2.158475 1.349860 0.000000 9 N 3.263295 1.356617 2.177678 0.000000 10 C 2.855249 2.518037 1.493749 3.623099 0.000000 11 H 3.396531 2.961551 2.122682 4.087687 1.092780 12 H 3.764207 2.662763 2.095356 3.918445 1.097273 13 H 2.551445 3.347868 2.104426 4.248499 1.093249 14 Cl 5.662001 3.053983 3.580249 4.229639 3.385939 11 12 13 14 11 H 0.000000 12 H 1.760900 0.000000 13 H 1.805216 1.838985 0.000000 14 Cl 3.713185 2.474089 4.281236 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 -2.473734 -0.606561 -0.194817 2 6 0 -2.029996 0.681860 -0.222172 3 1 0 0.820657 -0.814061 0.441542 4 1 0 -1.369544 -2.393768 0.233618 5 1 0 -3.443479 -1.030521 -0.368404 6 1 0 -2.548638 1.597605 -0.425709 7 6 0 -0.273065 -0.596777 0.313956 8 7 0 -0.666671 0.674798 0.089697 9 7 0 -1.361361 -1.388422 0.142722 10 6 0 0.236918 1.863094 0.142303 11 1 0 0.389683 2.155376 1.184129 12 1 0 1.210933 1.541633 -0.247526 13 1 0 -0.232008 2.666745 -0.431670 14 17 0 2.741640 -0.398667 -0.132267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0541443 1.1293365 0.9012239 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 339.4339198635 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.64D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.008416 0.002370 -0.006092 Ang= 1.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006214 -0.000241 -0.001777 Ang= -0.74 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.675958548 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0054 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 -0.001400683 0.002597576 -0.001118031 2 6 0.005216616 0.001304138 -0.001288093 3 1 0.000805873 -0.005206708 0.002322825 4 1 -0.003920597 -0.001242874 0.000717889 5 1 0.001668127 0.000409448 0.000219269 6 1 0.002211279 -0.000601330 0.000397358 7 6 -0.008145539 0.006671183 0.000332594 8 7 0.002727970 -0.008270499 -0.000170976 9 7 0.001343175 0.007810972 -0.001592712 10 6 -0.002226812 -0.002770146 -0.001328723 11 1 0.003665064 -0.000653664 -0.000889374 12 1 0.000043767 -0.000099119 0.003076620 13 1 -0.003358711 0.000403750 0.000326121 14 17 0.001370469 -0.000352728 -0.001004767 ------------------------------------------------------------------- Cartesian Forces: Max 0.008270499 RMS 0.003104544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007565010 RMS 0.002420065 Search for a local minimum. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 DE= -1.35D-03 DEPred=-1.86D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 6.0839D-01 1.8252D+00 Trust test= 7.25D-01 RLast= 6.08D-01 DXMaxT set to 6.08D-01 ITU= 1 -1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.01262 0.01420 0.01641 0.01660 Eigenvalues --- 0.01693 0.01734 0.01786 0.02465 0.04466 Eigenvalues --- 0.07640 0.08197 0.09302 0.14399 0.15826 Eigenvalues --- 0.15978 0.16030 0.16064 0.16900 0.20643 Eigenvalues --- 0.23371 0.30447 0.32773 0.35417 0.35447 Eigenvalues --- 0.36123 0.36365 0.37121 0.37482 0.38037 Eigenvalues --- 0.39077 0.43167 0.44177 0.48310 0.60967 Eigenvalues --- 0.69463 RFO step: Lambda=-1.59702632D-03 EMin= 1.85014893D-03 Quartic linear search produced a step of -0.05475. Iteration 1 RMS(Cart)= 0.07170969 RMS(Int)= 0.00498257 Iteration 2 RMS(Cart)= 0.00522386 RMS(Int)= 0.00003460 Iteration 3 RMS(Cart)= 0.00001996 RMS(Int)= 0.00003120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57564 -0.00233 -0.00056 0.00378 0.00322 2.57885 R2 2.02675 0.00067 0.00005 0.00178 0.00183 2.02858 R3 2.64738 0.00359 -0.00023 0.00586 0.00562 2.65300 R4 2.02563 0.00161 0.00016 0.00284 0.00300 2.02863 R5 2.64289 0.00156 -0.00015 0.00228 0.00214 2.64503 R6 2.12098 -0.00398 -0.00066 -0.01938 -0.02004 2.10093 R7 3.86909 -0.00142 -0.00549 0.05814 0.05265 3.92174 R8 1.90764 0.00321 -0.00061 0.01160 0.01099 1.91863 R9 2.55087 -0.00111 -0.00034 0.00573 0.00539 2.55626 R10 2.56364 -0.00567 -0.00095 0.00050 -0.00045 2.56318 R11 2.82278 -0.00308 -0.00022 -0.00533 -0.00555 2.81723 R12 2.06505 0.00007 -0.00025 0.00043 0.00018 2.06523 R13 2.07355 0.00169 -0.00057 0.00593 0.00537 2.07891 R14 2.06594 -0.00268 -0.00049 -0.00462 -0.00511 2.06083 A1 2.29802 -0.00219 -0.00100 -0.00436 -0.00535 2.29267 A2 1.84825 0.00123 0.00040 0.00269 0.00308 1.85132 A3 2.13687 0.00096 0.00060 0.00167 0.00228 2.13915 A4 2.28348 0.00112 -0.00035 -0.00118 -0.00152 2.28196 A5 1.88401 -0.00552 -0.00088 -0.00726 -0.00814 1.87587 A6 2.11567 0.00440 0.00122 0.00842 0.00964 2.12532 A7 2.07762 0.00493 0.00096 0.00425 0.00521 2.08282 A8 2.32281 -0.00095 0.00004 -0.00023 -0.00016 2.32265 A9 1.87006 -0.00407 -0.00055 -0.00683 -0.00739 1.86267 A10 1.90292 0.00609 0.00080 0.00891 0.00968 1.91260 A11 2.20621 0.00146 0.00009 0.00199 0.00204 2.20825 A12 2.17382 -0.00757 -0.00090 -0.01122 -0.01215 2.16168 A13 2.17861 0.00140 0.00117 0.00242 0.00360 2.18220 A14 1.91953 0.00226 0.00022 0.00255 0.00275 1.92228 A15 2.18498 -0.00367 -0.00140 -0.00500 -0.00639 2.17859 A16 1.90807 -0.00122 -0.00022 -0.00095 -0.00116 1.90691 A17 1.86648 -0.00157 0.00145 -0.01943 -0.01799 1.84849 A18 1.88266 0.00207 0.00042 0.00343 0.00382 1.88647 A19 1.86813 0.00310 -0.00007 0.02146 0.02140 1.88953 A20 1.94323 -0.00101 -0.00014 -0.00122 -0.00136 1.94187 A21 1.99279 -0.00149 -0.00137 -0.00415 -0.00557 1.98722 A22 2.84587 -0.00384 -0.00624 0.00471 -0.00153 2.84433 A23 3.63379 0.00016 -0.00922 -0.03740 -0.04661 3.58717 D1 0.00093 0.00005 0.00019 -0.00062 -0.00045 0.00048 D2 3.13503 0.00024 0.00080 -0.00349 -0.00268 3.13235 D3 -3.13007 -0.00039 -0.00091 -0.00004 -0.00098 -3.13105 D4 0.00403 -0.00019 -0.00030 -0.00291 -0.00320 0.00082 D5 -3.13109 0.00031 0.00060 -0.00125 -0.00068 -3.13177 D6 -0.00108 0.00009 -0.00008 -0.00432 -0.00440 -0.00549 D7 0.01987 -0.00005 -0.00038 -0.00069 -0.00109 0.01879 D8 -3.13330 -0.00028 -0.00106 -0.00376 -0.00481 -3.13811 D9 -0.00568 0.00021 0.00057 0.00917 0.00977 0.00409 D10 3.11335 -0.00023 0.00047 -0.00594 -0.00557 3.10777 D11 3.12928 0.00037 0.00112 0.00659 0.00774 3.13702 D12 -0.03488 -0.00007 0.00102 -0.00853 -0.00760 -0.04248 D13 2.99781 -0.00080 0.00272 -0.02810 -0.02544 2.97237 D14 -0.12173 -0.00051 0.00281 -0.01354 -0.01081 -0.13254 D15 0.00492 -0.00015 -0.00061 -0.01168 -0.01231 -0.00740 D16 -3.11463 0.00014 -0.00053 0.00289 0.00232 -3.11231 D17 -2.96569 0.00018 -0.00363 0.02929 0.02558 -2.94011 D18 0.16426 0.00000 -0.00427 0.02626 0.02195 0.18621 D19 -0.00240 0.00005 0.00043 0.00999 0.01038 0.00798 D20 3.12756 -0.00014 -0.00021 0.00697 0.00675 3.13430 D21 1.77111 -0.00165 0.01197 -0.18379 -0.17184 1.59927 D22 -2.49527 0.00053 0.01256 -0.16946 -0.15694 -2.65222 D23 -0.34443 -0.00097 0.01202 -0.18382 -0.17181 -0.51624 D24 -1.39639 -0.00197 0.01188 -0.20086 -0.18895 -1.58533 D25 0.62042 0.00022 0.01247 -0.18652 -0.17405 0.44636 D26 2.77126 -0.00129 0.01193 -0.20089 -0.18892 2.58234 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.296092 0.001800 NO RMS Displacement 0.071829 0.001200 NO Predicted change in Energy=-8.946225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.069522 -8.583257 1.310251 2 6 0 11.370814 -7.277698 1.051288 3 1 0 8.115651 -6.997293 1.403383 4 1 0 9.138896 -9.486535 1.618385 5 1 0 11.696196 -9.448425 1.415709 6 1 0 12.316129 -6.795723 0.888518 7 6 0 9.133751 -7.412886 1.239750 8 7 0 10.164835 -6.568579 1.007699 9 7 0 9.671242 -8.645183 1.419488 10 6 0 10.005204 -5.101916 0.793355 11 1 0 9.883281 -4.904887 -0.274675 12 1 0 9.071903 -4.822286 1.304241 13 1 0 10.890950 -4.603572 1.188819 14 17 0 6.887712 -5.503999 2.157764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364670 0.000000 3 H 3.354000 3.286135 0.000000 4 H 2.153643 3.190927 2.699922 0.000000 5 H 1.073479 2.225024 4.339182 2.565602 0.000000 6 H 2.219722 1.073506 4.236713 4.227054 2.774721 7 C 2.263172 2.249053 1.111765 2.107940 3.277271 8 N 2.229108 1.399691 2.130614 3.152769 3.287104 9 N 1.403907 2.212268 2.266201 1.015296 2.178451 10 C 3.676913 2.581753 2.744996 4.544892 4.705201 11 H 4.177268 3.098575 3.212252 5.012912 5.175693 12 H 4.258571 3.373133 2.378004 4.675296 5.319821 13 H 3.985540 2.720319 3.671271 5.205531 4.916554 14 Cl 5.261906 4.946565 2.075296 4.606447 6.263439 6 7 8 9 10 6 H 0.000000 7 C 3.260641 0.000000 8 N 2.166533 1.352713 0.000000 9 N 3.270758 1.356377 2.173819 0.000000 10 C 2.866777 2.509836 1.490814 3.613629 0.000000 11 H 3.293483 3.024126 2.119347 4.111565 1.092875 12 H 3.819985 2.592140 2.081340 3.871309 1.100113 13 H 2.631889 3.313999 2.102689 4.227945 1.090544 14 Cl 5.722522 3.087280 3.632563 4.261471 3.426666 11 12 13 14 11 H 0.000000 12 H 1.777115 0.000000 13 H 1.802222 1.835781 0.000000 14 Cl 3.905014 2.442115 4.216106 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 -2.479341 -0.623518 -0.192836 2 6 0 -2.054071 0.672867 -0.222073 3 1 0 0.815470 -0.798696 0.409531 4 1 0 -1.347693 -2.404994 0.235990 5 1 0 -3.446118 -1.056979 -0.365494 6 1 0 -2.588532 1.581187 -0.426329 7 6 0 -0.272407 -0.593354 0.307644 8 7 0 -0.690114 0.675081 0.092175 9 7 0 -1.354872 -1.393972 0.143207 10 6 0 0.207321 1.864534 0.140535 11 1 0 0.217012 2.267698 1.156281 12 1 0 1.215711 1.491146 -0.091799 13 1 0 -0.166147 2.599681 -0.573164 14 17 0 2.776834 -0.386469 -0.128959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0556688 1.1088672 0.8879422 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 338.3260612386 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.69D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002668 0.001223 -0.003737 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.676957434 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0054 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 -0.001995581 0.002532223 -0.001384170 2 6 0.001027412 -0.001566234 -0.001509421 3 1 -0.004972124 -0.003141087 0.001831111 4 1 -0.000580078 0.002400100 0.000132593 5 1 0.000761319 0.000543876 0.000145102 6 1 0.000737638 -0.000582111 0.000325133 7 6 0.003473943 0.005244312 -0.000449822 8 7 0.001741794 -0.007107167 0.001404216 9 7 -0.000351820 0.003146427 -0.000037287 10 6 -0.004095128 -0.003433424 -0.002066652 11 1 0.002951937 -0.000167857 -0.000264802 12 1 0.000517964 0.002034330 0.003009932 13 1 -0.002163143 0.001548237 0.000739528 14 17 0.002945869 -0.001451624 -0.001875461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007107167 RMS 0.002422065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005862171 RMS 0.001842566 Search for a local minimum. Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -9.99D-04 DEPred=-8.95D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 1.0232D+00 1.3246D+00 Trust test= 1.12D+00 RLast= 4.42D-01 DXMaxT set to 1.02D+00 ITU= 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.01264 0.01334 0.01640 0.01644 Eigenvalues --- 0.01699 0.01742 0.01898 0.02479 0.04024 Eigenvalues --- 0.07450 0.07701 0.09834 0.13563 0.15600 Eigenvalues --- 0.15974 0.16026 0.16316 0.17058 0.19100 Eigenvalues --- 0.23184 0.26421 0.33106 0.35412 0.35449 Eigenvalues --- 0.36142 0.36422 0.36970 0.37396 0.38042 Eigenvalues --- 0.39095 0.40736 0.44378 0.46028 0.60392 Eigenvalues --- 0.67604 RFO step: Lambda=-1.92566061D-03 EMin= 2.60365200D-03 Quartic linear search produced a step of 0.27961. Iteration 1 RMS(Cart)= 0.08912853 RMS(Int)= 0.00776539 Iteration 2 RMS(Cart)= 0.00865744 RMS(Int)= 0.00025560 Iteration 3 RMS(Cart)= 0.00004893 RMS(Int)= 0.00025473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57885 -0.00311 0.00090 -0.00118 -0.00027 2.57858 R2 2.02858 0.00002 0.00051 0.00201 0.00252 2.03110 R3 2.65300 -0.00022 0.00157 0.00094 0.00250 2.65550 R4 2.02863 0.00034 0.00084 0.00333 0.00417 2.03280 R5 2.64503 0.00002 0.00060 0.00316 0.00378 2.64881 R6 2.10093 0.00004 -0.00560 -0.00854 -0.01415 2.08679 R7 3.92174 -0.00347 0.01472 -0.01272 0.00200 3.92374 R8 1.91863 -0.00166 0.00307 0.00788 0.01095 1.92958 R9 2.55626 -0.00422 0.00151 -0.00461 -0.00310 2.55316 R10 2.56318 -0.00533 -0.00013 -0.00646 -0.00660 2.55658 R11 2.81723 0.00005 -0.00155 -0.00182 -0.00337 2.81386 R12 2.06523 0.00022 0.00005 -0.00302 -0.00297 2.06226 R13 2.07891 0.00148 0.00150 0.00189 0.00339 2.08230 R14 2.06083 -0.00078 -0.00143 -0.00251 -0.00393 2.05689 A1 2.29267 -0.00104 -0.00150 -0.01397 -0.01551 2.27717 A2 1.85132 0.00025 0.00086 0.00219 0.00298 1.85430 A3 2.13915 0.00079 0.00064 0.01194 0.01254 2.15169 A4 2.28196 0.00043 -0.00043 -0.00468 -0.00515 2.27681 A5 1.87587 -0.00267 -0.00228 -0.01258 -0.01489 1.86098 A6 2.12532 0.00224 0.00270 0.01741 0.02006 2.14537 A7 2.08282 0.00259 0.00146 0.04935 0.05080 2.13362 A8 2.32265 -0.00153 -0.00004 -0.03131 -0.03174 2.29092 A9 1.86267 -0.00105 -0.00207 -0.01135 -0.01361 1.84905 A10 1.91260 0.00243 0.00271 0.01482 0.01750 1.93010 A11 2.20825 0.00276 0.00057 0.00789 0.00845 2.21670 A12 2.16168 -0.00519 -0.00340 -0.02219 -0.02562 2.13606 A13 2.18220 0.00117 0.00101 0.01250 0.01347 2.19567 A14 1.92228 0.00104 0.00077 0.00718 0.00787 1.93016 A15 2.17859 -0.00221 -0.00179 -0.01941 -0.02123 2.15735 A16 1.90691 -0.00098 -0.00032 -0.00319 -0.00358 1.90333 A17 1.84849 0.00165 -0.00503 0.01544 0.01034 1.85883 A18 1.88647 0.00205 0.00107 0.00415 0.00521 1.89168 A19 1.88953 0.00179 0.00598 0.02980 0.03565 1.92518 A20 1.94187 -0.00111 -0.00038 -0.00436 -0.00475 1.93712 A21 1.98722 -0.00326 -0.00156 -0.04034 -0.04191 1.94531 A22 2.84433 -0.00586 -0.00043 -0.13130 -0.13173 2.71261 A23 3.58717 0.00071 -0.01303 -0.14164 -0.15468 3.43250 D1 0.00048 -0.00003 -0.00013 -0.00065 -0.00067 -0.00019 D2 3.13235 0.00034 -0.00075 0.01768 0.01670 -3.13413 D3 -3.13105 -0.00038 -0.00027 -0.01951 -0.01959 3.13255 D4 0.00082 0.00000 -0.00090 -0.00117 -0.00222 -0.00139 D5 -3.13177 0.00010 -0.00019 0.00107 0.00114 -3.13063 D6 -0.00549 0.00033 -0.00123 0.01914 0.01810 0.01262 D7 0.01879 -0.00019 -0.00030 -0.01555 -0.01588 0.00290 D8 -3.13811 0.00003 -0.00135 0.00253 0.00108 -3.13703 D9 0.00409 -0.00033 0.00273 -0.01715 -0.01434 -0.01025 D10 3.10777 -0.00033 -0.00156 -0.00241 -0.00362 3.10416 D11 3.13702 0.00000 0.00216 -0.00094 0.00125 3.13828 D12 -0.04248 0.00000 -0.00213 0.01380 0.01198 -0.03050 D13 2.97237 0.00035 -0.00711 0.06015 0.05400 3.02636 D14 -0.13254 0.00014 -0.00302 0.04513 0.04302 -0.08952 D15 -0.00740 0.00053 -0.00344 0.02868 0.02516 0.01776 D16 -3.11231 0.00032 0.00065 0.01365 0.01418 -3.09812 D17 -2.94011 -0.00089 0.00715 -0.07862 -0.07041 -3.01052 D18 0.18621 -0.00063 0.00614 -0.06025 -0.05353 0.13269 D19 0.00798 -0.00054 0.00290 -0.02967 -0.02665 -0.01867 D20 3.13430 -0.00028 0.00189 -0.01130 -0.00977 3.12454 D21 1.59927 -0.00157 -0.04805 -0.05817 -0.10630 1.49297 D22 -2.65222 0.00092 -0.04388 -0.01673 -0.06059 -2.71281 D23 -0.51624 -0.00089 -0.04804 -0.05349 -0.10156 -0.61780 D24 -1.58533 -0.00138 -0.05283 -0.04057 -0.09343 -1.67876 D25 0.44636 0.00111 -0.04867 0.00087 -0.04772 0.39865 D26 2.58234 -0.00070 -0.05282 -0.03589 -0.08868 2.49366 Item Value Threshold Converged? Maximum Force 0.005862 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.487640 0.001800 NO RMS Displacement 0.091939 0.001200 NO Predicted change in Energy=-1.115434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.075014 -8.590203 1.261759 2 6 0 11.381759 -7.289912 0.984126 3 1 0 8.124750 -7.023543 1.503770 4 1 0 9.141743 -9.460518 1.710200 5 1 0 11.707290 -9.456562 1.331529 6 1 0 12.328682 -6.826609 0.770017 7 6 0 9.145642 -7.399912 1.315196 8 7 0 10.177073 -6.574868 1.030849 9 7 0 9.686243 -8.630079 1.472472 10 6 0 9.996788 -5.109173 0.839950 11 1 0 9.906173 -4.897340 -0.226753 12 1 0 9.066460 -4.837333 1.364160 13 1 0 10.858147 -4.598831 1.266985 14 17 0 6.820321 -5.457355 1.899716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364525 0.000000 3 H 3.349186 3.308940 0.000000 4 H 2.167045 3.202559 2.648724 0.000000 5 H 1.074811 2.218340 4.334033 2.593345 0.000000 6 H 2.218954 1.075712 4.272028 4.240047 2.760086 7 C 2.267625 2.263167 1.104280 2.098128 3.285136 8 N 2.218375 1.401691 2.153368 3.140128 3.276603 9 N 1.405231 2.215695 2.240580 1.021089 2.188051 10 C 3.668523 2.587384 2.758622 4.519142 4.697580 11 H 4.149589 3.060716 3.269391 5.015848 5.143808 12 H 4.257793 3.394138 2.384496 4.636728 5.320932 13 H 3.997262 2.756101 3.661524 5.174793 4.931811 14 Cl 5.322043 5.000329 2.076356 4.631440 6.340265 6 7 8 9 10 6 H 0.000000 7 C 3.279884 0.000000 8 N 2.181932 1.351074 0.000000 9 N 3.275429 1.352885 2.158666 0.000000 10 C 2.896931 2.489536 1.489029 3.590725 0.000000 11 H 3.253334 3.036260 2.114013 4.107198 1.091302 12 H 3.866823 2.564269 2.088920 3.844579 1.101908 13 H 2.715225 3.283451 2.103413 4.203159 1.088461 14 Cl 5.787325 3.085824 3.643014 4.296770 3.366641 11 12 13 14 11 H 0.000000 12 H 1.799923 0.000000 13 H 1.796278 1.810102 0.000000 14 Cl 3.789192 2.390897 4.176297 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 -2.520023 -0.588642 -0.101153 2 6 0 -2.084915 0.704642 -0.106216 3 1 0 0.802491 -0.881828 0.202146 4 1 0 -1.359888 -2.408008 0.099038 5 1 0 -3.511026 -0.991702 -0.204470 6 1 0 -2.631776 1.624571 -0.214986 7 6 0 -0.269208 -0.617171 0.172969 8 7 0 -0.693387 0.660274 0.056321 9 7 0 -1.375815 -1.387672 0.063202 10 6 0 0.244669 1.816589 0.070334 11 1 0 0.291123 2.225397 1.081105 12 1 0 1.229822 1.424096 -0.229042 13 1 0 -0.118281 2.561670 -0.635265 14 17 0 2.797577 -0.373819 -0.067693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2579868 1.0923434 0.8775035 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 338.4939465938 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.70D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003037 -0.000509 0.002692 Ang= -0.47 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.677356868 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0054 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 -0.001240010 0.000392362 0.000833682 2 6 -0.004649677 -0.002737183 0.000931847 3 1 -0.006535127 0.003304828 -0.000611545 4 1 0.003993879 0.004544398 -0.001488744 5 1 -0.001104579 0.000226500 0.000058787 6 1 -0.001765768 0.000082924 0.000097221 7 6 0.014632747 -0.001867348 0.003109244 8 7 -0.002816911 0.002451839 -0.000679008 9 7 -0.002645992 -0.007374468 -0.000911677 10 6 0.000243872 0.000335475 0.001123989 11 1 -0.000081321 0.001180708 0.000107655 12 1 -0.001151542 0.000141822 -0.003322614 13 1 0.001721492 0.000995449 0.000206558 14 17 0.001398939 -0.001677306 0.000544606 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632747 RMS 0.003301481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172255 RMS 0.002031431 Search for a local minimum. Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.99D-04 DEPred=-1.12D-03 R= 3.58D-01 Trust test= 3.58D-01 RLast= 3.34D-01 DXMaxT set to 1.02D+00 ITU= 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.01327 0.01529 0.01638 0.01642 Eigenvalues --- 0.01699 0.01737 0.02393 0.02565 0.04500 Eigenvalues --- 0.07630 0.08315 0.09079 0.13714 0.15800 Eigenvalues --- 0.16007 0.16115 0.16176 0.16882 0.18949 Eigenvalues --- 0.23226 0.29271 0.33411 0.35415 0.35503 Eigenvalues --- 0.36184 0.36444 0.37196 0.37590 0.37933 Eigenvalues --- 0.39628 0.40982 0.44416 0.49074 0.58867 Eigenvalues --- 0.67076 RFO step: Lambda=-1.02835839D-03 EMin= 2.12497428D-03 Quartic linear search produced a step of -0.37741. Iteration 1 RMS(Cart)= 0.06864933 RMS(Int)= 0.00398169 Iteration 2 RMS(Cart)= 0.00420136 RMS(Int)= 0.00007016 Iteration 3 RMS(Cart)= 0.00001295 RMS(Int)= 0.00006951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57858 -0.00072 0.00010 -0.00246 -0.00235 2.57623 R2 2.03110 -0.00083 -0.00095 -0.00062 -0.00157 2.02953 R3 2.65550 -0.00498 -0.00094 -0.00357 -0.00452 2.65098 R4 2.03280 -0.00154 -0.00157 -0.00123 -0.00280 2.03000 R5 2.64881 -0.00206 -0.00143 0.00007 -0.00135 2.64746 R6 2.08679 0.00531 0.00534 0.00546 0.01080 2.09758 R7 3.92374 -0.00204 -0.00076 0.00443 0.00367 3.92741 R8 1.92958 -0.00617 -0.00413 -0.00505 -0.00918 1.92040 R9 2.55316 -0.00251 0.00117 -0.00644 -0.00527 2.54788 R10 2.55658 0.00055 0.00249 -0.00208 0.00040 2.55699 R11 2.81386 0.00284 0.00127 0.00411 0.00538 2.81924 R12 2.06226 -0.00012 0.00112 0.00099 0.00211 2.06437 R13 2.08230 -0.00057 -0.00128 0.00667 0.00539 2.08769 R14 2.05689 0.00191 0.00149 0.00341 0.00490 2.06179 A1 2.27717 0.00114 0.00585 0.00047 0.00634 2.28350 A2 1.85430 -0.00073 -0.00112 -0.00174 -0.00289 1.85141 A3 2.15169 -0.00041 -0.00473 0.00130 -0.00341 2.14827 A4 2.27681 -0.00089 0.00194 -0.00074 0.00122 2.27803 A5 1.86098 0.00354 0.00562 0.00279 0.00839 1.86937 A6 2.14537 -0.00265 -0.00757 -0.00204 -0.00959 2.13579 A7 2.13362 -0.00137 -0.01917 0.02480 0.00565 2.13928 A8 2.29092 -0.00242 0.01198 -0.02504 -0.01295 2.27797 A9 1.84905 0.00390 0.00514 0.00388 0.00901 1.85806 A10 1.93010 -0.00493 -0.00660 -0.00400 -0.01063 1.91946 A11 2.21670 0.00020 -0.00319 0.00706 0.00389 2.22059 A12 2.13606 0.00473 0.00967 -0.00290 0.00679 2.14285 A13 2.19567 0.00006 -0.00508 0.00115 -0.00391 2.19176 A14 1.93016 -0.00176 -0.00297 -0.00068 -0.00370 1.92646 A15 2.15735 0.00170 0.00801 -0.00047 0.00756 2.16492 A16 1.90333 0.00124 0.00135 0.00073 0.00210 1.90543 A17 1.85883 0.00122 -0.00390 0.00208 -0.00180 1.85703 A18 1.89168 0.00017 -0.00197 0.00486 0.00289 1.89458 A19 1.92518 -0.00227 -0.01345 0.01849 0.00509 1.93027 A20 1.93712 -0.00106 0.00179 -0.00817 -0.00638 1.93074 A21 1.94531 0.00086 0.01582 -0.01745 -0.00163 1.94368 A22 2.71261 0.00204 0.04972 -0.03412 0.01560 2.72820 A23 3.43250 0.00312 0.05838 -0.00698 0.05139 3.48389 D1 -0.00019 0.00014 0.00025 0.00182 0.00205 0.00186 D2 -3.13413 -0.00037 -0.00630 0.00069 -0.00555 -3.13968 D3 3.13255 0.00054 0.00739 0.00509 0.01242 -3.13822 D4 -0.00139 0.00003 0.00084 0.00395 0.00483 0.00343 D5 -3.13063 -0.00016 -0.00043 -0.00502 -0.00548 -3.13611 D6 0.01262 -0.00076 -0.00683 -0.01044 -0.01726 -0.00464 D7 0.00290 0.00021 0.00599 -0.00205 0.00395 0.00685 D8 -3.13703 -0.00038 -0.00041 -0.00747 -0.00783 3.13832 D9 -0.01025 0.00069 0.00541 0.00369 0.00907 -0.00119 D10 3.10416 0.00074 0.00137 0.01015 0.01137 3.11553 D11 3.13828 0.00023 -0.00047 0.00265 0.00218 3.14046 D12 -0.03050 0.00027 -0.00452 0.00911 0.00449 -0.02601 D13 3.02636 -0.00046 -0.02038 0.01261 -0.00800 3.01836 D14 -0.08952 -0.00043 -0.01624 0.00632 -0.01015 -0.09968 D15 0.01776 -0.00112 -0.00950 -0.00996 -0.01944 -0.00167 D16 -3.09812 -0.00109 -0.00535 -0.01625 -0.02159 -3.11971 D17 -3.01052 0.00017 0.02657 -0.01865 0.00766 -3.00286 D18 0.13269 -0.00041 0.02020 -0.02393 -0.00389 0.12879 D19 -0.01867 0.00110 0.01006 0.01248 0.02257 0.00390 D20 3.12454 0.00053 0.00369 0.00720 0.01102 3.13556 D21 1.49297 -0.00063 0.04012 -0.18375 -0.14362 1.34935 D22 -2.71281 -0.00197 0.02287 -0.16032 -0.13748 -2.85029 D23 -0.61780 -0.00019 0.03833 -0.17719 -0.13887 -0.75667 D24 -1.67876 -0.00073 0.03526 -0.17658 -0.14129 -1.82005 D25 0.39865 -0.00208 0.01801 -0.15315 -0.13515 0.26349 D26 2.49366 -0.00029 0.03347 -0.17002 -0.13654 2.35712 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.292050 0.001800 NO RMS Displacement 0.069163 0.001200 NO Predicted change in Energy=-8.391064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.070942 -8.592012 1.266285 2 6 0 11.375485 -7.293224 0.985324 3 1 0 8.122691 -7.025606 1.513600 4 1 0 9.141998 -9.459763 1.697295 5 1 0 11.698322 -9.460736 1.338002 6 1 0 12.319332 -6.829231 0.766628 7 6 0 9.150615 -7.395999 1.317978 8 7 0 10.175558 -6.571096 1.023203 9 7 0 9.682871 -8.631242 1.465479 10 6 0 9.997301 -5.105066 0.811833 11 1 0 10.051724 -4.887496 -0.257316 12 1 0 8.998247 -4.851773 1.209614 13 1 0 10.785426 -4.578139 1.351838 14 17 0 6.845573 -5.470854 2.034214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363281 0.000000 3 H 3.347682 3.306261 0.000000 4 H 2.158608 3.192062 2.645345 0.000000 5 H 1.073979 2.219621 4.329645 2.581450 0.000000 6 H 2.217100 1.074228 4.267122 4.228628 2.763502 7 C 2.262913 2.251948 1.109993 2.098351 3.279383 8 N 2.223714 1.400975 2.159011 3.141185 3.281453 9 N 1.402840 2.210381 2.239317 1.016233 2.183199 10 C 3.676687 2.591819 2.774006 4.525369 4.705549 11 H 4.133232 3.013972 3.380655 5.055070 5.115746 12 H 4.276525 3.415003 2.363167 4.635954 5.343167 13 H 4.024924 2.802532 3.620279 5.162407 4.967225 14 Cl 5.308963 4.994127 2.078298 4.615027 6.320842 6 7 8 9 10 6 H 0.000000 7 C 3.265882 0.000000 8 N 2.174450 1.348282 0.000000 9 N 3.269031 1.353099 2.163920 0.000000 10 C 2.892511 2.494280 1.491877 3.600005 0.000000 11 H 3.156080 3.096149 2.118861 4.137597 1.092419 12 H 3.890524 2.551087 2.092099 3.849488 1.104760 13 H 2.786171 3.257927 2.109933 4.201926 1.091054 14 Cl 5.780485 3.087458 3.649859 4.285063 3.400206 11 12 13 14 11 H 0.000000 12 H 1.806370 0.000000 13 H 1.795382 1.813591 0.000000 14 Cl 3.983820 2.386888 4.096953 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 -2.507209 -0.609255 -0.128718 2 6 0 -2.082583 0.686118 -0.144130 3 1 0 0.807303 -0.867326 0.264200 4 1 0 -1.342666 -2.404648 0.154107 5 1 0 -3.488623 -1.028068 -0.250592 6 1 0 -2.631864 1.599095 -0.280979 7 6 0 -0.268986 -0.602500 0.204583 8 7 0 -0.697061 0.668113 0.062594 9 7 0 -1.363313 -1.390462 0.093043 10 6 0 0.225685 1.839879 0.097246 11 1 0 0.125710 2.346935 1.059679 12 1 0 1.246841 1.436490 -0.025276 13 1 0 -0.036699 2.512637 -0.720647 14 17 0 2.796539 -0.377889 -0.086108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1832711 1.0951124 0.8781109 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 338.3032348712 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.65D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003357 0.001041 -0.001926 Ang= 0.46 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.678246226 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0054 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 -0.001132217 0.000763310 -0.000765920 2 6 -0.000426906 -0.000523391 -0.000402416 3 1 -0.002744511 0.002752423 -0.000254892 4 1 0.001140894 0.001988551 -0.000156486 5 1 -0.000204797 0.000208056 -0.000048178 6 1 -0.000316049 0.000023438 0.000133679 7 6 0.004186548 -0.002088402 0.000977534 8 7 -0.001981474 0.000767221 0.000597799 9 7 -0.000646206 -0.002305242 0.000608978 10 6 -0.000582926 0.000031206 0.000223276 11 1 0.000152799 -0.000002011 0.000260340 12 1 0.001151726 -0.000286011 -0.000691716 13 1 -0.000217273 0.000274143 0.000270271 14 17 0.001620392 -0.001603292 -0.000752268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186548 RMS 0.001252367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383553 RMS 0.000705291 Search for a local minimum. Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -8.89D-04 DEPred=-8.39D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.7208D+00 1.0494D+00 Trust test= 1.06D+00 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.01325 0.01503 0.01639 0.01645 Eigenvalues --- 0.01703 0.01734 0.02358 0.03237 0.04519 Eigenvalues --- 0.07478 0.08103 0.08764 0.13740 0.15827 Eigenvalues --- 0.15980 0.16090 0.16161 0.16981 0.19655 Eigenvalues --- 0.23398 0.28757 0.33128 0.35416 0.35465 Eigenvalues --- 0.36115 0.36456 0.37104 0.37492 0.37808 Eigenvalues --- 0.39251 0.41014 0.44212 0.47667 0.57058 Eigenvalues --- 0.67307 RFO step: Lambda=-4.15765209D-04 EMin= 1.83430216D-03 Quartic linear search produced a step of 0.11497. Iteration 1 RMS(Cart)= 0.05327777 RMS(Int)= 0.00191886 Iteration 2 RMS(Cart)= 0.00213442 RMS(Int)= 0.00003914 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00003913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57623 -0.00041 -0.00027 -0.00217 -0.00248 2.57375 R2 2.02953 -0.00029 -0.00018 -0.00069 -0.00087 2.02866 R3 2.65098 -0.00115 -0.00052 -0.00192 -0.00245 2.64853 R4 2.03000 -0.00029 -0.00032 -0.00070 -0.00103 2.02897 R5 2.64746 -0.00063 -0.00016 0.00010 -0.00006 2.64739 R6 2.09758 0.00124 0.00124 0.00585 0.00709 2.10467 R7 3.92741 -0.00238 0.00042 -0.04772 -0.04730 3.88012 R8 1.92040 -0.00226 -0.00106 -0.00535 -0.00640 1.91400 R9 2.54788 -0.00138 -0.00061 -0.00407 -0.00465 2.54324 R10 2.55699 -0.00056 0.00005 -0.00303 -0.00296 2.55403 R11 2.81924 -0.00006 0.00062 -0.00030 0.00031 2.81955 R12 2.06437 -0.00020 0.00024 -0.00052 -0.00028 2.06410 R13 2.08769 -0.00136 0.00062 -0.00230 -0.00168 2.08601 R14 2.06179 0.00011 0.00056 -0.00001 0.00055 2.06234 A1 2.28350 -0.00012 0.00073 -0.00086 -0.00013 2.28337 A2 1.85141 0.00031 -0.00033 0.00127 0.00090 1.85231 A3 2.14827 -0.00019 -0.00039 -0.00040 -0.00079 2.14749 A4 2.27803 0.00008 0.00014 0.00086 0.00101 2.27904 A5 1.86937 0.00015 0.00096 -0.00065 0.00029 1.86966 A6 2.13579 -0.00023 -0.00110 -0.00021 -0.00131 2.13448 A7 2.13928 -0.00211 0.00065 -0.00265 -0.00219 2.13709 A8 2.27797 0.00098 -0.00149 0.00329 0.00162 2.27959 A9 1.85806 0.00118 0.00104 0.00296 0.00391 1.86197 A10 1.91946 -0.00077 -0.00122 -0.00148 -0.00267 1.91679 A11 2.22059 -0.00010 0.00045 -0.00166 -0.00125 2.21934 A12 2.14285 0.00087 0.00078 0.00335 0.00410 2.14695 A13 2.19176 0.00057 -0.00045 0.00351 0.00303 2.19479 A14 1.92646 -0.00087 -0.00043 -0.00203 -0.00245 1.92401 A15 2.16492 0.00030 0.00087 -0.00138 -0.00054 2.16438 A16 1.90543 -0.00005 0.00024 -0.00030 -0.00006 1.90537 A17 1.85703 0.00001 -0.00021 -0.00213 -0.00234 1.85469 A18 1.89458 0.00037 0.00033 0.00385 0.00418 1.89876 A19 1.93027 -0.00007 0.00058 0.00649 0.00708 1.93735 A20 1.93074 -0.00004 -0.00073 -0.00165 -0.00238 1.92836 A21 1.94368 -0.00019 -0.00019 -0.00621 -0.00639 1.93728 A22 2.72820 -0.00111 0.00179 -0.02718 -0.02539 2.70281 A23 3.48389 -0.00003 0.00591 -0.08421 -0.07830 3.40559 D1 0.00186 0.00005 0.00024 0.00295 0.00318 0.00504 D2 -3.13968 -0.00001 -0.00064 -0.00209 -0.00274 3.14077 D3 -3.13822 -0.00012 0.00143 -0.00583 -0.00441 3.14056 D4 0.00343 -0.00019 0.00056 -0.01087 -0.01033 -0.00690 D5 -3.13611 0.00013 -0.00063 0.00416 0.00351 -3.13260 D6 -0.00464 0.00030 -0.00198 0.01503 0.01304 0.00840 D7 0.00685 -0.00003 0.00045 -0.00377 -0.00334 0.00351 D8 3.13832 0.00014 -0.00090 0.00710 0.00619 -3.13867 D9 -0.00119 0.00002 0.00104 0.00343 0.00447 0.00328 D10 3.11553 0.00017 0.00131 0.01327 0.01455 3.13008 D11 3.14046 -0.00004 0.00025 -0.00111 -0.00085 3.13961 D12 -0.02601 0.00011 0.00052 0.00873 0.00923 -0.01678 D13 3.01836 0.00065 -0.00092 0.03385 0.03291 3.05126 D14 -0.09968 0.00052 -0.00117 0.02460 0.02341 -0.07627 D15 -0.00167 0.00016 -0.00223 0.00583 0.00360 0.00192 D16 -3.11971 0.00003 -0.00248 -0.00341 -0.00590 -3.12561 D17 -3.00286 -0.00053 0.00088 -0.04338 -0.04252 -3.04538 D18 0.12879 -0.00036 -0.00045 -0.03267 -0.03316 0.09564 D19 0.00390 -0.00028 0.00259 -0.01288 -0.01027 -0.00637 D20 3.13556 -0.00012 0.00127 -0.00217 -0.00091 3.13465 D21 1.34935 -0.00022 -0.01651 -0.10653 -0.12305 1.22630 D22 -2.85029 -0.00033 -0.01581 -0.10020 -0.11601 -2.96630 D23 -0.75667 -0.00036 -0.01597 -0.10667 -0.12264 -0.87931 D24 -1.82005 -0.00008 -0.01624 -0.09560 -0.11184 -1.93189 D25 0.26349 -0.00019 -0.01554 -0.08927 -0.10480 0.15869 D26 2.35712 -0.00021 -0.01570 -0.09574 -0.11143 2.24568 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.167573 0.001800 NO RMS Displacement 0.053041 0.001200 NO Predicted change in Energy=-2.517842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.066786 -8.596860 1.237962 2 6 0 11.369410 -7.299439 0.954974 3 1 0 8.133320 -7.015928 1.574526 4 1 0 9.153394 -9.449229 1.749239 5 1 0 11.690162 -9.469821 1.280202 6 1 0 12.306235 -6.839980 0.701879 7 6 0 9.161913 -7.390309 1.368951 8 7 0 10.176394 -6.569851 1.038929 9 7 0 9.690012 -8.627636 1.498481 10 6 0 9.999690 -5.103726 0.825750 11 1 0 10.135827 -4.876386 -0.233893 12 1 0 8.972684 -4.865299 1.152765 13 1 0 10.736022 -4.569559 1.428673 14 17 0 6.824236 -5.478215 1.945538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361971 0.000000 3 H 3.349305 3.307038 0.000000 4 H 2.156155 3.187975 2.644245 0.000000 5 H 1.073519 2.217930 4.331206 2.579848 0.000000 6 H 2.215908 1.073685 4.266812 4.224399 2.762258 7 C 2.258642 2.247816 1.113744 2.093764 3.274797 8 N 2.222876 1.400940 2.158703 3.137178 3.280172 9 N 1.401543 2.209046 2.242025 1.012845 2.181175 10 C 3.675676 2.591136 2.774981 4.522438 4.703935 11 H 4.107915 2.967544 3.443552 5.080244 5.080166 12 H 4.279844 3.421762 2.346831 4.626105 5.348135 13 H 4.045359 2.842150 3.574919 5.139908 4.994496 14 Cl 5.312800 4.995667 2.053269 4.607870 6.328730 6 7 8 9 10 6 H 0.000000 7 C 3.261074 0.000000 8 N 2.173198 1.345822 0.000000 9 N 3.267248 1.351534 2.163847 0.000000 10 C 2.889648 2.495074 1.492043 3.600890 0.000000 11 H 3.072790 3.136466 2.118854 4.155929 1.092272 12 H 3.900669 2.541302 2.089826 3.845680 1.103869 13 H 2.854577 3.230791 2.113351 4.191300 1.091345 14 Cl 5.783891 3.074620 3.640134 4.281517 3.387872 11 12 13 14 11 H 0.000000 12 H 1.809929 0.000000 13 H 1.794018 1.809128 0.000000 14 Cl 4.009832 2.370651 4.049058 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 -2.513790 -0.602843 -0.081172 2 6 0 -2.086046 0.690113 -0.097524 3 1 0 0.815038 -0.874805 0.169393 4 1 0 -1.341290 -2.403541 0.096971 5 1 0 -3.501360 -1.016431 -0.159224 6 1 0 -2.637218 1.607014 -0.188639 7 6 0 -0.265688 -0.607616 0.136724 8 7 0 -0.692209 0.665248 0.041158 9 7 0 -1.363786 -1.391669 0.058710 10 6 0 0.232083 1.836265 0.065564 11 1 0 0.087862 2.387674 0.997340 12 1 0 1.254432 1.424562 0.003675 13 1 0 0.014568 2.473759 -0.793112 14 17 0 2.794151 -0.376988 -0.056884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2239727 1.0970682 0.8781021 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 338.7095176899 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.61D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000673 0.000228 0.000501 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.678560813 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0053 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 0.000176314 -0.000335148 0.000881407 2 6 0.000335797 0.000310848 -0.001475245 3 1 -0.001507367 0.002137550 -0.000785961 4 1 -0.000255999 -0.000474209 0.000247629 5 1 0.000126508 -0.000010028 0.000049749 6 1 0.000108162 0.000034595 -0.000036829 7 6 0.000111296 -0.001383824 0.002425947 8 7 -0.000306915 0.000977045 0.000082657 9 7 0.000508126 -0.000324884 -0.001337177 10 6 -0.000295317 0.000063460 0.000251064 11 1 -0.000254125 -0.000250499 0.000147725 12 1 0.000898923 0.000192903 -0.000623367 13 1 -0.000005313 -0.000101456 0.000359131 14 17 0.000359909 -0.000836353 -0.000186729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425947 RMS 0.000767030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321571 RMS 0.000457138 Search for a local minimum. Step number 16 out of a maximum of 73 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= -3.15D-04 DEPred=-2.52D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.7648D+00 9.2114D-01 Trust test= 1.25D+00 RLast= 3.07D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00134 0.01295 0.01339 0.01639 0.01646 Eigenvalues --- 0.01726 0.02029 0.02271 0.03091 0.03751 Eigenvalues --- 0.07602 0.08360 0.08845 0.13802 0.15828 Eigenvalues --- 0.15999 0.16146 0.16292 0.17386 0.19201 Eigenvalues --- 0.23249 0.29299 0.33050 0.35435 0.35504 Eigenvalues --- 0.36141 0.36322 0.36775 0.37401 0.37843 Eigenvalues --- 0.39441 0.41082 0.44254 0.48017 0.59853 Eigenvalues --- 0.70368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-4.17282094D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.43562 -1.43562 Iteration 1 RMS(Cart)= 0.08042617 RMS(Int)= 0.00494418 Iteration 2 RMS(Cart)= 0.00542359 RMS(Int)= 0.00037236 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00037234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57375 0.00049 -0.00355 0.00127 -0.00256 2.57119 R2 2.02866 0.00008 -0.00125 0.00096 -0.00029 2.02837 R3 2.64853 0.00031 -0.00352 0.00361 -0.00004 2.64850 R4 2.02897 0.00012 -0.00147 0.00128 -0.00019 2.02878 R5 2.64739 0.00038 -0.00009 0.00253 0.00239 2.64979 R6 2.10467 0.00132 0.01017 0.00284 0.01301 2.11768 R7 3.88012 -0.00089 -0.06790 -0.01758 -0.08549 3.79463 R8 1.91400 0.00058 -0.00919 0.00529 -0.00390 1.91010 R9 2.54324 0.00100 -0.00667 0.00374 -0.00268 2.54056 R10 2.55403 0.00088 -0.00425 0.00161 -0.00243 2.55160 R11 2.81955 -0.00016 0.00045 -0.00022 0.00023 2.81979 R12 2.06410 -0.00022 -0.00040 -0.00081 -0.00120 2.06289 R13 2.08601 -0.00098 -0.00242 -0.00218 -0.00459 2.08142 R14 2.06234 0.00015 0.00079 -0.00084 -0.00005 2.06229 A1 2.28337 -0.00013 -0.00019 -0.00051 -0.00067 2.28271 A2 1.85231 0.00010 0.00129 0.00026 0.00123 1.85354 A3 2.14749 0.00004 -0.00113 0.00043 -0.00067 2.14682 A4 2.27904 -0.00004 0.00145 0.00076 0.00223 2.28127 A5 1.86966 0.00004 0.00041 -0.00240 -0.00221 1.86745 A6 2.13448 0.00000 -0.00188 0.00178 -0.00008 2.13440 A7 2.13709 -0.00047 -0.00314 -0.00595 -0.01067 2.12642 A8 2.27959 0.00084 0.00232 0.01413 0.01492 2.29451 A9 1.86197 -0.00031 0.00561 -0.00473 0.00016 1.86213 A10 1.91679 0.00007 -0.00384 0.00439 0.00080 1.91759 A11 2.21934 -0.00097 -0.00179 -0.00485 -0.00689 2.21246 A12 2.14695 0.00090 0.00589 0.00054 0.00617 2.15312 A13 2.19479 -0.00009 0.00435 -0.00197 0.00222 2.19701 A14 1.92401 0.00010 -0.00351 0.00297 -0.00038 1.92363 A15 2.16438 -0.00001 -0.00077 -0.00101 -0.00195 2.16243 A16 1.90537 -0.00034 -0.00008 -0.00434 -0.00442 1.90095 A17 1.85469 0.00075 -0.00336 0.00954 0.00618 1.86088 A18 1.89876 -0.00031 0.00601 -0.00335 0.00266 1.90142 A19 1.93735 -0.00032 0.01016 -0.00599 0.00418 1.94152 A20 1.92836 0.00036 -0.00342 0.00300 -0.00042 1.92793 A21 1.93728 -0.00013 -0.00918 0.00123 -0.00794 1.92934 A22 2.70281 0.00082 -0.03645 0.01133 -0.02513 2.67768 A23 3.40559 -0.00064 -0.11241 -0.02478 -0.13719 3.26840 D1 0.00504 -0.00014 0.00457 -0.01359 -0.00918 -0.00414 D2 3.14077 0.00010 -0.00394 0.01399 0.01003 -3.13239 D3 3.14056 0.00019 -0.00633 0.02037 0.01397 -3.12865 D4 -0.00690 0.00043 -0.01483 0.04795 0.03318 0.02629 D5 -3.13260 -0.00027 0.00504 -0.02552 -0.02076 3.12982 D6 0.00840 -0.00048 0.01873 -0.05520 -0.03657 -0.02816 D7 0.00351 0.00003 -0.00480 0.00513 0.00014 0.00365 D8 -3.13867 -0.00018 0.00889 -0.02455 -0.01567 3.12885 D9 0.00328 -0.00025 0.00642 -0.02601 -0.01971 -0.01643 D10 3.13008 -0.00013 0.02089 -0.01969 0.00087 3.13095 D11 3.13961 -0.00004 -0.00122 -0.00124 -0.00247 3.13713 D12 -0.01678 0.00009 0.01325 0.00509 0.01811 0.00133 D13 3.05126 0.00064 0.04724 0.02752 0.07397 3.12523 D14 -0.07627 0.00053 0.03361 0.02157 0.05435 -0.02191 D15 0.00192 -0.00004 0.00516 -0.00826 -0.00300 -0.00107 D16 -3.12561 -0.00015 -0.00847 -0.01421 -0.02261 3.13497 D17 -3.04538 -0.00033 -0.06104 0.00098 -0.06088 -3.10626 D18 0.09564 -0.00054 -0.04760 -0.02808 -0.07631 0.01933 D19 -0.00637 0.00032 -0.01474 0.03916 0.02437 0.01800 D20 3.13465 0.00012 -0.00131 0.01010 0.00894 -3.13960 D21 1.22630 -0.00009 -0.17665 -0.00061 -0.17721 1.04909 D22 -2.96630 -0.00023 -0.16655 -0.00462 -0.17113 -3.13743 D23 -0.87931 -0.00013 -0.17607 0.00037 -0.17565 -1.05496 D24 -1.93189 0.00004 -0.16056 0.00651 -0.15410 -2.08599 D25 0.15869 -0.00010 -0.15046 0.00249 -0.14801 0.01068 D26 2.24568 0.00000 -0.15998 0.00749 -0.15253 2.09315 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.306883 0.001800 NO RMS Displacement 0.079737 0.001200 NO Predicted change in Energy=-2.424788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.061266 -8.599777 1.210774 2 6 0 11.354378 -7.309258 0.894672 3 1 0 8.150136 -6.989344 1.672358 4 1 0 9.168049 -9.438796 1.809306 5 1 0 11.678890 -9.477617 1.217860 6 1 0 12.275821 -6.857611 0.579174 7 6 0 9.179396 -7.378426 1.460111 8 7 0 10.177337 -6.567231 1.068322 9 7 0 9.698597 -8.622442 1.537714 10 6 0 10.006809 -5.100211 0.855403 11 1 0 10.241230 -4.863892 -0.184245 12 1 0 8.956108 -4.867807 1.090313 13 1 0 10.677451 -4.564127 1.529071 14 17 0 6.790618 -5.515701 1.783142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360615 0.000000 3 H 3.358755 3.312750 0.000000 4 H 2.155565 3.186145 2.656071 0.000000 5 H 1.073365 2.216199 4.341679 2.579852 0.000000 6 H 2.215672 1.073583 4.270092 4.223030 2.762006 7 C 2.257278 2.248345 1.120629 2.089782 3.273036 8 N 2.221006 1.402207 2.156985 3.132667 3.278318 9 N 1.401524 2.208974 2.254522 1.010780 2.180640 10 C 3.672211 2.587929 2.771909 4.520704 4.699885 11 H 4.071287 2.895338 3.512435 5.104479 5.031822 12 H 4.286468 3.427924 2.342923 4.632042 5.355386 13 H 4.066337 2.897660 3.505642 5.110696 5.024153 14 Cl 5.298827 4.983386 2.008031 4.587324 6.317557 6 7 8 9 10 6 H 0.000000 7 C 3.261158 0.000000 8 N 2.174217 1.344404 0.000000 9 N 3.267340 1.350248 2.161808 0.000000 10 C 2.883257 2.498109 1.492167 3.600924 0.000000 11 H 2.949117 3.186578 2.115271 4.169687 1.091635 12 H 3.903982 2.547512 2.092827 3.853407 1.101439 13 H 2.952484 3.188918 2.115379 4.174703 1.091317 14 Cl 5.773882 3.046367 3.617534 4.262443 3.373014 11 12 13 14 11 H 0.000000 12 H 1.809986 0.000000 13 H 1.793209 1.802151 0.000000 14 Cl 4.025195 2.364134 4.009678 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 -2.512639 -0.599365 -0.018620 2 6 0 -2.085930 0.692516 -0.003226 3 1 0 0.835117 -0.870097 0.003070 4 1 0 -1.333583 -2.403425 0.022056 5 1 0 -3.504134 -1.010195 -0.034955 6 1 0 -2.638993 1.612672 -0.007088 7 6 0 -0.255616 -0.613150 0.012451 8 7 0 -0.684088 0.661113 0.002933 9 7 0 -1.357907 -1.392971 0.013855 10 6 0 0.235554 1.836190 0.006671 11 1 0 0.044456 2.432295 0.900991 12 1 0 1.260865 1.433816 0.006877 13 1 0 0.056891 2.428757 -0.892172 14 17 0 2.781478 -0.376351 -0.005879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2492626 1.1058732 0.8825066 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 339.3626282959 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.59D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001025 0.000251 0.000103 Ang= 0.12 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.678627441 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0053 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 -0.000240955 -0.002607894 -0.003223904 2 6 0.000523378 0.001871662 0.002230487 3 1 0.000246904 0.000036747 -0.001200447 4 1 -0.000847026 -0.002006457 0.000968412 5 1 0.000106805 -0.000235768 -0.000402363 6 1 0.000273729 0.000028068 0.000258068 7 6 -0.002412572 -0.000210609 0.000433691 8 7 0.001206720 0.001735344 -0.001933919 9 7 0.002130258 0.001200775 0.002422634 10 6 0.000783664 0.000019896 0.000394559 11 1 -0.000466085 -0.000088674 -0.000208095 12 1 -0.000082143 -0.000374991 -0.000563584 13 1 0.000533507 -0.000112375 0.000345374 14 17 -0.001756185 0.000744275 0.000479088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223904 RMS 0.001248408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003297553 RMS 0.000956572 Search for a local minimum. Step number 17 out of a maximum of 73 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= -6.66D-05 DEPred=-2.42D-04 R= 2.75D-01 Trust test= 2.75D-01 RLast= 4.60D-01 DXMaxT set to 1.05D+00 ITU= 0 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00125 0.01270 0.01342 0.01639 0.01648 Eigenvalues --- 0.01724 0.02149 0.02885 0.03582 0.04484 Eigenvalues --- 0.07608 0.08550 0.08918 0.13778 0.15821 Eigenvalues --- 0.16022 0.16142 0.16265 0.17345 0.19047 Eigenvalues --- 0.23301 0.29295 0.33022 0.35434 0.35504 Eigenvalues --- 0.36121 0.36287 0.36805 0.37393 0.37844 Eigenvalues --- 0.39475 0.41080 0.44259 0.48014 0.59731 Eigenvalues --- 0.71684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-3.77517025D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50886 1.21909 -0.72794 Iteration 1 RMS(Cart)= 0.00956078 RMS(Int)= 0.00008641 Iteration 2 RMS(Cart)= 0.00010914 RMS(Int)= 0.00005353 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57119 0.00149 -0.00054 0.00225 0.00166 2.57285 R2 2.02837 0.00025 -0.00049 0.00086 0.00037 2.02873 R3 2.64850 0.00060 -0.00177 0.00344 0.00166 2.65016 R4 2.02878 0.00017 -0.00065 0.00103 0.00037 2.02915 R5 2.64979 0.00032 -0.00122 0.00194 0.00071 2.65049 R6 2.11768 0.00152 -0.00123 0.00365 0.00242 2.12010 R7 3.79463 0.00176 0.00756 0.00140 0.00896 3.80358 R8 1.91010 0.00233 -0.00275 0.00591 0.00317 1.91327 R9 2.54056 0.00288 -0.00207 0.00439 0.00235 2.54291 R10 2.55160 0.00224 -0.00096 0.00335 0.00243 2.55403 R11 2.81979 -0.00062 0.00011 -0.00057 -0.00046 2.81933 R12 2.06289 0.00006 0.00039 -0.00008 0.00031 2.06320 R13 2.08142 -0.00012 0.00103 -0.00084 0.00019 2.08161 R14 2.06229 0.00049 0.00043 0.00034 0.00076 2.06305 A1 2.28271 0.00005 0.00023 0.00040 0.00064 2.28334 A2 1.85354 -0.00023 0.00005 -0.00041 -0.00033 1.85321 A3 2.14682 0.00019 -0.00024 0.00005 -0.00019 2.14663 A4 2.28127 -0.00043 -0.00036 0.00069 0.00035 2.28162 A5 1.86745 0.00063 0.00129 -0.00107 0.00026 1.86771 A6 2.13440 -0.00020 -0.00091 0.00036 -0.00054 2.13386 A7 2.12642 0.00164 0.00365 -0.00490 -0.00149 2.12493 A8 2.29451 -0.00072 -0.00615 0.00931 0.00292 2.29742 A9 1.86213 -0.00092 0.00277 -0.00417 -0.00145 1.86068 A10 1.91759 -0.00002 -0.00234 0.00327 0.00098 1.91857 A11 2.21246 -0.00085 0.00247 -0.00294 -0.00054 2.21192 A12 2.15312 0.00087 -0.00005 -0.00032 -0.00043 2.15269 A13 2.19701 -0.00062 0.00112 -0.00345 -0.00239 2.19462 A14 1.92363 0.00059 -0.00159 0.00249 0.00098 1.92460 A15 2.16243 0.00004 0.00057 0.00102 0.00153 2.16396 A16 1.90095 0.00002 0.00213 -0.00356 -0.00144 1.89951 A17 1.86088 -0.00037 -0.00474 0.00480 0.00006 1.86094 A18 1.90142 -0.00039 0.00174 -0.00265 -0.00091 1.90051 A19 1.94152 -0.00025 0.00310 -0.00510 -0.00201 1.93952 A20 1.92793 0.00034 -0.00153 0.00353 0.00201 1.92994 A21 1.92934 0.00060 -0.00075 0.00289 0.00215 1.93149 A22 2.67768 0.00330 -0.00614 0.02244 0.01630 2.69399 A23 3.26840 -0.00035 0.01038 0.00348 0.01386 3.28226 D1 -0.00414 0.00033 0.00682 -0.00197 0.00488 0.00074 D2 -3.13239 -0.00048 -0.00692 -0.00057 -0.00745 -3.13984 D3 -3.12865 -0.00071 -0.01007 -0.00490 -0.01496 3.13957 D4 0.02629 -0.00152 -0.02382 -0.00349 -0.02729 -0.00100 D5 3.12982 0.00069 0.01275 0.00026 0.01306 -3.14031 D6 -0.02816 0.00170 0.02745 0.00349 0.03098 0.00282 D7 0.00365 -0.00025 -0.00250 -0.00239 -0.00485 -0.00120 D8 3.12885 0.00076 0.01220 0.00084 0.01308 -3.14126 D9 -0.01643 0.00088 0.01294 0.00235 0.01531 -0.00112 D10 3.13095 0.00067 0.01017 -0.00069 0.00945 3.14040 D11 3.13713 0.00016 0.00059 0.00361 0.00425 3.14138 D12 0.00133 -0.00005 -0.00218 0.00057 -0.00160 -0.00028 D13 3.12523 0.00000 -0.01237 0.01479 0.00249 3.12772 D14 -0.02191 0.00019 -0.00965 0.01770 0.00810 -0.01381 D15 -0.00107 0.00018 0.00409 -0.00016 0.00391 0.00284 D16 3.13497 0.00037 0.00681 0.00275 0.00952 -3.13869 D17 -3.10626 -0.00098 -0.00105 -0.01881 -0.01981 -3.12608 D18 0.01933 0.00000 0.01334 -0.01571 -0.00231 0.01702 D19 0.01800 -0.00115 -0.01945 -0.00206 -0.02149 -0.00350 D20 -3.13960 -0.00017 -0.00506 0.00104 -0.00399 3.13960 D21 1.04909 0.00035 -0.00254 0.00667 0.00411 1.05320 D22 -3.13743 -0.00015 -0.00040 0.00140 0.00099 -3.13644 D23 -1.05496 0.00015 -0.00301 0.00610 0.00308 -1.05188 D24 -2.08599 0.00011 -0.00573 0.00324 -0.00248 -2.08847 D25 0.01068 -0.00038 -0.00360 -0.00203 -0.00561 0.00507 D26 2.09315 -0.00009 -0.00620 0.00267 -0.00351 2.08964 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.028166 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-1.808587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.059929 -8.602141 1.201542 2 6 0 11.357453 -7.308082 0.900606 3 1 0 8.146232 -6.986383 1.659983 4 1 0 9.171860 -9.438379 1.823251 5 1 0 11.675409 -9.481751 1.202955 6 1 0 12.280570 -6.855171 0.591198 7 6 0 9.177910 -7.377525 1.456697 8 7 0 10.178307 -6.566792 1.065944 9 7 0 9.700695 -8.620628 1.546332 10 6 0 10.009265 -5.099851 0.852993 11 1 0 10.248042 -4.864711 -0.186100 12 1 0 8.956898 -4.867528 1.080894 13 1 0 10.677415 -4.564981 1.530741 14 17 0 6.776100 -5.518315 1.796940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361496 0.000000 3 H 3.363104 3.315431 0.000000 4 H 2.156529 3.188457 2.662866 0.000000 5 H 1.073560 2.217509 4.346357 2.579613 0.000000 6 H 2.216842 1.073781 4.272267 4.225517 2.763945 7 C 2.259819 2.250438 1.121907 2.093207 3.275615 8 N 2.222226 1.402581 2.158302 3.135675 3.279797 9 N 1.402404 2.210110 2.258324 1.012456 2.181498 10 C 3.673066 2.587694 2.771485 4.523878 4.701016 11 H 4.068549 2.895131 3.510999 5.110195 5.028310 12 H 4.287730 3.428042 2.341382 4.635729 5.356888 13 H 4.068581 2.895536 3.505250 5.109038 5.027729 14 Cl 5.311842 4.999548 2.012770 4.594264 6.329681 6 7 8 9 10 6 H 0.000000 7 C 3.263195 0.000000 8 N 2.174409 1.345649 0.000000 9 N 3.268772 1.351534 2.162666 0.000000 10 C 2.882448 2.498681 1.491925 3.601639 0.000000 11 H 2.949117 3.187193 2.114133 4.172268 1.091796 12 H 3.903501 2.547579 2.092740 3.854299 1.101540 13 H 2.949206 3.188166 2.114804 4.171630 1.091720 14 Cl 5.791389 3.056324 3.634374 4.270879 3.394040 11 12 13 14 11 H 0.000000 12 H 1.808960 0.000000 13 H 1.794922 1.803906 0.000000 14 Cl 4.051423 2.385818 4.024918 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 -2.514002 -0.608148 -0.010159 2 6 0 -2.093126 0.686662 -0.012073 3 1 0 0.839563 -0.859417 0.020450 4 1 0 -1.326559 -2.408186 0.011319 5 1 0 -3.503455 -1.024546 -0.021360 6 1 0 -2.650364 1.604449 -0.024666 7 6 0 -0.254368 -0.610446 0.018766 8 7 0 -0.690861 0.662369 0.005122 9 7 0 -1.354019 -1.396112 0.006884 10 6 0 0.222057 1.842373 0.008398 11 1 0 0.022479 2.439936 0.900085 12 1 0 1.249676 1.445766 0.018071 13 1 0 0.044127 2.429443 -0.894676 14 17 0 2.792666 -0.373758 -0.007227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2339923 1.0997787 0.8779761 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 338.8425221062 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.61D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000112 0.000039 -0.001496 Ang= 0.17 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.678784245 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0053 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 0.000005877 -0.000849513 0.000435485 2 6 -0.000617901 0.000842182 0.000000879 3 1 0.000497665 -0.000095068 -0.000411855 4 1 -0.000400114 -0.000755008 0.000226362 5 1 0.000107691 -0.000040811 -0.000060139 6 1 0.000093651 -0.000133199 -0.000046902 7 6 -0.000970650 -0.000100341 0.001182023 8 7 0.000994141 0.000918312 -0.000689045 9 7 0.000739206 0.000255721 -0.000705115 10 6 0.000350024 -0.000172936 0.000052532 11 1 -0.000286270 0.000111894 -0.000030068 12 1 0.000047418 -0.000297328 -0.000113180 13 1 0.000146264 -0.000046570 0.000083543 14 17 -0.000707004 0.000362665 0.000075481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182023 RMS 0.000488978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121531 RMS 0.000315704 Search for a local minimum. Step number 18 out of a maximum of 73 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 DE= -1.57D-04 DEPred=-1.81D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.7648D+00 2.0037D-01 Trust test= 8.67D-01 RLast= 6.68D-02 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00142 0.01220 0.01343 0.01641 0.01650 Eigenvalues --- 0.01725 0.02111 0.02907 0.03771 0.05924 Eigenvalues --- 0.07584 0.08065 0.08855 0.13870 0.15831 Eigenvalues --- 0.15994 0.16140 0.16264 0.17505 0.19231 Eigenvalues --- 0.23336 0.29316 0.33186 0.35438 0.35507 Eigenvalues --- 0.36094 0.36282 0.36832 0.37405 0.37829 Eigenvalues --- 0.39395 0.41084 0.44317 0.48025 0.58426 Eigenvalues --- 0.68668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-3.28820539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32543 -0.15365 -0.54262 0.37083 Iteration 1 RMS(Cart)= 0.00787055 RMS(Int)= 0.00007107 Iteration 2 RMS(Cart)= 0.00006121 RMS(Int)= 0.00004102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57285 0.00068 0.00102 0.00086 0.00191 2.57476 R2 2.02873 0.00010 0.00039 -0.00009 0.00031 2.02904 R3 2.65016 -0.00009 0.00144 -0.00180 -0.00034 2.64982 R4 2.02915 0.00004 0.00047 -0.00029 0.00018 2.02933 R5 2.65049 -0.00033 0.00067 -0.00203 -0.00135 2.64914 R6 2.12010 0.00023 0.00039 -0.00117 -0.00077 2.11932 R7 3.80358 0.00075 0.00577 0.00509 0.01086 3.81444 R8 1.91327 0.00088 0.00274 -0.00041 0.00233 1.91559 R9 2.54291 0.00112 0.00203 0.00024 0.00224 2.54515 R10 2.55403 0.00072 0.00147 -0.00005 0.00139 2.55542 R11 2.81933 -0.00043 -0.00023 -0.00125 -0.00148 2.81785 R12 2.06320 0.00000 0.00000 -0.00009 -0.00010 2.06310 R13 2.08161 -0.00013 -0.00010 -0.00050 -0.00060 2.08101 R14 2.06305 0.00012 0.00003 0.00008 0.00012 2.06317 A1 2.28334 -0.00002 0.00014 -0.00070 -0.00057 2.28277 A2 1.85321 -0.00011 -0.00023 -0.00030 -0.00055 1.85266 A3 2.14663 0.00014 0.00012 0.00101 0.00112 2.14775 A4 2.28162 -0.00033 0.00012 -0.00210 -0.00198 2.27964 A5 1.86771 0.00033 -0.00040 0.00134 0.00092 1.86863 A6 2.13386 -0.00001 0.00030 0.00076 0.00105 2.13491 A7 2.12493 0.00035 -0.00151 -0.00013 -0.00143 2.12350 A8 2.29742 -0.00011 0.00291 -0.00120 0.00191 2.29934 A9 1.86068 -0.00024 -0.00189 0.00148 -0.00035 1.86033 A10 1.91857 -0.00013 0.00145 -0.00176 -0.00036 1.91821 A11 2.21192 0.00010 -0.00089 0.00317 0.00232 2.21424 A12 2.15269 0.00003 -0.00060 -0.00140 -0.00196 2.15073 A13 2.19462 -0.00015 -0.00152 0.00115 -0.00034 2.19428 A14 1.92460 0.00015 0.00116 -0.00075 0.00034 1.92494 A15 2.16396 0.00000 0.00036 -0.00039 0.00000 2.16396 A16 1.89951 0.00031 -0.00121 0.00352 0.00231 1.90182 A17 1.86094 -0.00046 0.00195 -0.00527 -0.00332 1.85762 A18 1.90051 -0.00010 -0.00139 0.00181 0.00042 1.90093 A19 1.93952 -0.00009 -0.00256 -0.00102 -0.00358 1.93594 A20 1.92994 0.00008 0.00147 -0.00025 0.00121 1.93115 A21 1.93149 0.00024 0.00170 0.00117 0.00287 1.93436 A22 2.69399 0.00092 0.01040 -0.00377 0.00663 2.70062 A23 3.28226 -0.00046 0.00998 -0.00771 0.00227 3.28453 D1 0.00074 -0.00004 -0.00117 0.00071 -0.00045 0.00028 D2 -3.13984 -0.00005 0.00031 -0.00360 -0.00328 3.14006 D3 3.13957 0.00010 -0.00083 0.00245 0.00161 3.14118 D4 -0.00100 0.00008 0.00065 -0.00187 -0.00122 -0.00222 D5 -3.14031 -0.00011 -0.00062 -0.00047 -0.00108 -3.14139 D6 0.00282 -0.00016 -0.00104 -0.00116 -0.00220 0.00062 D7 -0.00120 0.00001 -0.00032 0.00108 0.00078 -0.00042 D8 -3.14126 -0.00004 -0.00073 0.00040 -0.00034 3.14159 D9 -0.00112 0.00002 -0.00006 0.00433 0.00427 0.00315 D10 3.14040 -0.00001 -0.00217 0.00229 0.00015 3.14055 D11 3.14138 0.00001 0.00127 0.00047 0.00173 -3.14007 D12 -0.00028 -0.00002 -0.00083 -0.00157 -0.00239 -0.00267 D13 3.12772 0.00016 0.00131 0.00314 0.00447 3.13219 D14 -0.01381 0.00019 0.00329 0.00510 0.00841 -0.00540 D15 0.00284 -0.00012 -0.00058 -0.00498 -0.00556 -0.00272 D16 -3.13869 -0.00010 0.00140 -0.00303 -0.00162 -3.14031 D17 -3.12608 -0.00016 -0.00114 -0.00546 -0.00659 -3.13266 D18 0.01702 -0.00021 -0.00156 -0.00613 -0.00768 0.00934 D19 -0.00350 0.00017 0.00100 0.00380 0.00480 0.00130 D20 3.13960 0.00012 0.00058 0.00313 0.00371 -3.13988 D21 1.05320 0.00021 0.01653 0.00473 0.02126 1.07446 D22 -3.13644 0.00001 0.01394 0.00244 0.01639 -3.12006 D23 -1.05188 -0.00001 0.01631 0.00184 0.01815 -1.03373 D24 -2.08847 0.00018 0.01419 0.00243 0.01663 -2.07184 D25 0.00507 -0.00002 0.01161 0.00015 0.01176 0.01683 D26 2.08964 -0.00004 0.01398 -0.00045 0.01352 2.10316 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.034518 0.001800 NO RMS Displacement 0.007866 0.001200 NO Predicted change in Energy=-1.560440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.060650 -8.603015 1.203045 2 6 0 11.359178 -7.307752 0.903716 3 1 0 8.147300 -6.983825 1.655846 4 1 0 9.170502 -9.439727 1.820201 5 1 0 11.676095 -9.482847 1.202739 6 1 0 12.283618 -6.856805 0.595067 7 6 0 9.179275 -7.376223 1.458848 8 7 0 10.180788 -6.565931 1.065957 9 7 0 9.700999 -8.620786 1.545477 10 6 0 10.010324 -5.099785 0.854146 11 1 0 10.229775 -4.864093 -0.189022 12 1 0 8.961093 -4.869846 1.096912 13 1 0 10.689356 -4.564569 1.520815 14 17 0 6.767130 -5.517035 1.790229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362506 0.000000 3 H 3.363690 3.314633 0.000000 4 H 2.157227 3.189916 2.665598 0.000000 5 H 1.073721 2.218308 4.347737 2.580913 0.000000 6 H 2.216875 1.073874 4.272062 4.226574 2.763050 7 C 2.260536 2.250519 1.121498 2.094923 3.276823 8 N 2.223209 1.401864 2.158166 3.138194 3.280709 9 N 1.402222 2.210311 2.259602 1.013688 2.182115 10 C 3.673899 2.587853 2.768246 4.524783 4.701866 11 H 4.075260 2.905357 3.497643 5.108372 5.036044 12 H 4.284385 3.425131 2.333147 4.631502 5.353710 13 H 4.067909 2.890420 3.511848 5.115048 5.026359 14 Cl 5.319997 5.007942 2.018514 4.600501 6.338040 6 7 8 9 10 6 H 0.000000 7 C 3.263871 0.000000 8 N 2.174451 1.346835 0.000000 9 N 3.268766 1.352271 2.163924 0.000000 10 C 2.884807 2.497694 1.491143 3.601537 0.000000 11 H 2.967149 3.182738 2.115095 4.171431 1.091746 12 H 3.903720 2.541757 2.089334 3.849444 1.101223 13 H 2.941603 3.192112 2.114471 4.174967 1.091782 14 Cl 5.801296 3.063468 3.643874 4.277938 3.401273 11 12 13 14 11 H 0.000000 12 H 1.806436 0.000000 13 H 1.795681 1.805486 0.000000 14 Cl 4.041495 2.390192 4.045198 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 -2.515907 -0.610766 -0.008893 2 6 0 -2.096035 0.685430 -0.011740 3 1 0 0.838794 -0.854896 0.019291 4 1 0 -1.326100 -2.410080 0.012483 5 1 0 -3.505357 -1.027659 -0.017018 6 1 0 -2.656093 1.601631 -0.022588 7 6 0 -0.255490 -0.609388 0.014320 8 7 0 -0.694439 0.663878 0.005261 9 7 0 -1.354827 -1.396814 0.006883 10 6 0 0.218444 1.842922 0.007821 11 1 0 0.036040 2.430949 0.909409 12 1 0 1.244322 1.442659 0.000261 13 1 0 0.028016 2.439909 -0.886232 14 17 0 2.798774 -0.373009 -0.006450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2319030 1.0960424 0.8754997 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 338.5976821013 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.63D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000108 -0.000357 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.678802489 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0053 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 0.000058176 0.000130907 0.000108646 2 6 -0.000343329 -0.000096211 -0.000306633 3 1 0.000199702 -0.000123581 0.000007261 4 1 0.000103412 0.000130598 0.000011980 5 1 -0.000007199 0.000040124 0.000032551 6 1 0.000011832 -0.000049871 -0.000020020 7 6 -0.000254612 -0.000225960 -0.000214180 8 7 0.000545829 -0.000125157 0.000382182 9 7 -0.000055933 0.000123968 -0.000033533 10 6 0.000138911 -0.000060082 0.000175993 11 1 -0.000060710 -0.000014194 -0.000036930 12 1 -0.000215636 0.000215026 -0.000108896 13 1 0.000022021 -0.000019313 0.000007537 14 17 -0.000142465 0.000073747 -0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545829 RMS 0.000167174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314175 RMS 0.000100598 Search for a local minimum. Step number 19 out of a maximum of 73 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 DE= -1.82D-05 DEPred=-1.56D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.7648D+00 1.4103D-01 Trust test= 1.17D+00 RLast= 4.70D-02 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00142 0.01322 0.01433 0.01640 0.01659 Eigenvalues --- 0.01724 0.01944 0.02950 0.03630 0.05967 Eigenvalues --- 0.06651 0.07724 0.08861 0.13886 0.15743 Eigenvalues --- 0.15929 0.16136 0.16262 0.18023 0.19202 Eigenvalues --- 0.23060 0.29292 0.33169 0.35439 0.35508 Eigenvalues --- 0.36233 0.36270 0.36763 0.37403 0.37889 Eigenvalues --- 0.39340 0.41133 0.43978 0.48074 0.60639 Eigenvalues --- 0.64824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-9.81930500D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59409 0.71319 -0.12662 -0.42264 0.24198 Iteration 1 RMS(Cart)= 0.00459841 RMS(Int)= 0.00002175 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57476 -0.00021 -0.00013 0.00025 0.00013 2.57490 R2 2.02904 -0.00004 0.00015 -0.00014 0.00001 2.02904 R3 2.64982 -0.00008 0.00124 -0.00130 -0.00006 2.64976 R4 2.02933 -0.00001 0.00026 -0.00023 0.00003 2.02936 R5 2.64914 -0.00019 0.00121 -0.00158 -0.00036 2.64878 R6 2.11932 -0.00007 0.00169 -0.00176 -0.00007 2.11926 R7 3.81444 0.00015 -0.00565 0.00782 0.00217 3.81661 R8 1.91559 -0.00016 0.00087 -0.00061 0.00026 1.91585 R9 2.54515 0.00014 0.00045 0.00012 0.00057 2.54572 R10 2.55542 -0.00020 0.00046 -0.00035 0.00010 2.55552 R11 2.81785 0.00012 0.00043 -0.00048 -0.00005 2.81780 R12 2.06310 0.00003 -0.00002 0.00006 0.00004 2.06314 R13 2.08101 0.00023 -0.00012 0.00043 0.00031 2.08132 R14 2.06317 0.00001 0.00004 0.00000 0.00005 2.06322 A1 2.28277 -0.00001 0.00034 -0.00038 -0.00004 2.28274 A2 1.85266 0.00000 0.00012 -0.00021 -0.00011 1.85255 A3 2.14775 0.00001 -0.00044 0.00059 0.00015 2.14790 A4 2.27964 -0.00007 0.00107 -0.00153 -0.00046 2.27918 A5 1.86863 0.00004 -0.00076 0.00099 0.00021 1.86884 A6 2.13491 0.00003 -0.00029 0.00054 0.00026 2.13517 A7 2.12350 0.00017 -0.00127 0.00072 -0.00051 2.12299 A8 2.29934 -0.00007 0.00242 -0.00177 0.00070 2.30003 A9 1.86033 -0.00010 -0.00122 0.00104 -0.00018 1.86015 A10 1.91821 0.00000 0.00124 -0.00129 -0.00006 1.91815 A11 2.21424 -0.00005 -0.00205 0.00238 0.00034 2.21458 A12 2.15073 0.00005 0.00079 -0.00108 -0.00028 2.15045 A13 2.19428 -0.00004 -0.00093 0.00070 -0.00022 2.19406 A14 1.92494 0.00007 0.00068 -0.00052 0.00014 1.92509 A15 2.16396 -0.00003 0.00025 -0.00018 0.00008 2.16404 A16 1.90182 -0.00008 -0.00216 0.00194 -0.00022 1.90160 A17 1.85762 0.00031 0.00305 -0.00267 0.00038 1.85800 A18 1.90093 -0.00006 -0.00098 0.00112 0.00014 1.90107 A19 1.93594 -0.00016 -0.00012 -0.00080 -0.00092 1.93502 A20 1.93115 0.00003 0.00063 -0.00044 0.00019 1.93134 A21 1.93436 -0.00003 -0.00040 0.00084 0.00044 1.93481 A22 2.70062 0.00014 0.00392 -0.00360 0.00032 2.70094 A23 3.28453 -0.00016 -0.00250 -0.00390 -0.00639 3.27814 D1 0.00028 -0.00002 -0.00075 0.00021 -0.00054 -0.00026 D2 3.14006 0.00008 0.00152 0.00023 0.00175 -3.14138 D3 3.14118 0.00001 -0.00166 0.00190 0.00025 3.14143 D4 -0.00222 0.00012 0.00060 0.00192 0.00253 0.00031 D5 -3.14139 -0.00002 -0.00015 -0.00038 -0.00055 3.14125 D6 0.00062 -0.00003 0.00065 -0.00066 -0.00001 0.00061 D7 -0.00042 0.00001 -0.00097 0.00115 0.00017 -0.00025 D8 3.14159 0.00000 -0.00017 0.00087 0.00070 -3.14090 D9 0.00315 -0.00016 -0.00167 -0.00260 -0.00429 -0.00114 D10 3.14055 -0.00008 -0.00052 -0.00073 -0.00125 3.13930 D11 -3.14007 -0.00007 0.00036 -0.00259 -0.00223 3.14088 D12 -0.00267 0.00001 0.00151 -0.00072 0.00080 -0.00187 D13 3.13219 0.00008 0.00435 0.00075 0.00503 3.13722 D14 -0.00540 0.00000 0.00323 -0.00105 0.00213 -0.00327 D15 -0.00272 0.00014 0.00204 0.00216 0.00422 0.00150 D16 -3.14031 0.00006 0.00093 0.00036 0.00132 -3.13899 D17 -3.13266 0.00001 -0.00412 0.00066 -0.00353 -3.13620 D18 0.00934 -0.00001 -0.00335 0.00039 -0.00301 0.00633 D19 0.00130 -0.00007 -0.00167 -0.00094 -0.00261 -0.00130 D20 -3.13988 -0.00008 -0.00090 -0.00121 -0.00209 3.14122 D21 1.07446 -0.00005 -0.00960 -0.00045 -0.01004 1.06441 D22 -3.12006 -0.00011 -0.00919 -0.00186 -0.01104 -3.13110 D23 -1.03373 -0.00001 -0.00848 -0.00176 -0.01023 -1.04396 D24 -2.07184 0.00004 -0.00829 0.00166 -0.00663 -2.07848 D25 0.01683 -0.00002 -0.00787 0.00025 -0.00763 0.00920 D26 2.10316 0.00008 -0.00716 0.00035 -0.00682 2.09634 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.015564 0.001800 NO RMS Displacement 0.004600 0.001200 NO Predicted change in Energy=-4.096217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.060396 -8.603419 1.201654 2 6 0 11.358202 -7.308610 0.899339 3 1 0 8.148310 -6.982634 1.658349 4 1 0 9.172038 -9.438926 1.825773 5 1 0 11.675560 -9.483450 1.200100 6 1 0 12.281910 -6.858784 0.586831 7 6 0 9.180046 -7.375699 1.461625 8 7 0 10.181597 -6.565608 1.067380 9 7 0 9.701878 -8.620257 1.548472 10 6 0 10.011194 -5.099341 0.856557 11 1 0 10.235625 -4.862437 -0.185299 12 1 0 8.960284 -4.870134 1.093428 13 1 0 10.686439 -4.564357 1.527287 14 17 0 6.762607 -5.518582 1.782480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362576 0.000000 3 H 3.363891 3.314479 0.000000 4 H 2.157195 3.189959 2.666350 0.000000 5 H 1.073724 2.218356 4.348053 2.580905 0.000000 6 H 2.216722 1.073891 4.272019 4.226513 2.762722 7 C 2.260663 2.250563 1.121463 2.095132 3.276981 8 N 2.223284 1.401674 2.158104 3.138523 3.280754 9 N 1.402190 2.210250 2.259968 1.013827 2.182175 10 C 3.674028 2.587882 2.767671 4.524993 4.701973 11 H 4.074167 2.901790 3.500166 5.110762 5.034531 12 H 4.284811 3.425471 2.332616 4.631958 5.354138 13 H 4.069387 2.894220 3.508182 5.113114 5.028210 14 Cl 5.322083 5.010353 2.019661 4.601775 6.340067 6 7 8 9 10 6 H 0.000000 7 C 3.264051 0.000000 8 N 2.174442 1.347138 0.000000 9 N 3.268656 1.352323 2.164062 0.000000 10 C 2.885229 2.497743 1.491114 3.601566 0.000000 11 H 2.961228 3.184822 2.114927 4.172777 1.091768 12 H 3.904430 2.541992 2.089717 3.849734 1.101388 13 H 2.948624 3.190168 2.114565 4.173744 1.091807 14 Cl 5.804174 3.065264 3.646522 4.279540 3.403882 11 12 13 14 11 H 0.000000 12 H 1.806017 0.000000 13 H 1.795838 1.805919 0.000000 14 Cl 4.045311 2.392711 4.046249 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 -2.516219 -0.611758 -0.005790 2 6 0 -2.097000 0.684725 -0.005691 3 1 0 0.838931 -0.853366 0.013073 4 1 0 -1.325482 -2.410507 0.005906 5 1 0 -3.505501 -1.029099 -0.011310 6 1 0 -2.657995 1.600419 -0.011339 7 6 0 -0.255610 -0.609137 0.009708 8 7 0 -0.695504 0.664138 0.003063 9 7 0 -1.354631 -1.397103 0.003376 10 6 0 0.216938 1.843491 0.003719 11 1 0 0.032254 2.434231 0.903095 12 1 0 1.243279 1.443903 0.000671 13 1 0 0.028414 2.437517 -0.892737 14 17 0 2.800493 -0.372722 -0.003772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2307127 1.0950693 0.8748092 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 338.5303513830 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.63D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000016 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.678805106 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 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 0.000001787 0.000211788 -0.000040354 2 6 -0.000106098 -0.000087816 0.000116093 3 1 0.000109078 -0.000155570 0.000051065 4 1 0.000130128 0.000225777 -0.000060669 5 1 -0.000024925 0.000034237 0.000007841 6 1 0.000003038 -0.000021345 0.000013594 7 6 0.000094167 0.000000380 0.000173749 8 7 0.000132627 -0.000359377 -0.000082186 9 7 -0.000225897 0.000033500 -0.000124646 10 6 0.000003243 -0.000034676 0.000006692 11 1 -0.000005572 0.000000663 -0.000019640 12 1 -0.000108339 0.000158808 -0.000002971 13 1 -0.000018275 -0.000021147 -0.000002447 14 17 0.000015037 0.000014780 -0.000036122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359377 RMS 0.000108359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313054 RMS 0.000084847 Search for a local minimum. Step number 20 out of a maximum of 73 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 DE= -2.62D-06 DEPred=-4.10D-06 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.7648D+00 7.6096D-02 Trust test= 6.39D-01 RLast= 2.54D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00122 0.01216 0.01411 0.01641 0.01651 Eigenvalues --- 0.01860 0.02487 0.03363 0.04729 0.05782 Eigenvalues --- 0.06950 0.07743 0.08885 0.13851 0.15652 Eigenvalues --- 0.15938 0.16131 0.16261 0.17809 0.19178 Eigenvalues --- 0.23004 0.29239 0.33158 0.35434 0.35507 Eigenvalues --- 0.36196 0.36311 0.36655 0.37402 0.37873 Eigenvalues --- 0.39345 0.41087 0.44059 0.48037 0.61736 Eigenvalues --- 0.66988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-3.17112824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00963 0.16585 -0.17705 0.02901 0.04038 RFO-DIIS coefs: -0.06783 Iteration 1 RMS(Cart)= 0.00574442 RMS(Int)= 0.00004662 Iteration 2 RMS(Cart)= 0.00003411 RMS(Int)= 0.00003363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57490 -0.00024 0.00010 -0.00036 -0.00029 2.57461 R2 2.02904 -0.00004 -0.00001 -0.00005 -0.00007 2.02898 R3 2.64976 -0.00006 -0.00023 0.00010 -0.00014 2.64962 R4 2.02936 -0.00001 -0.00004 0.00005 0.00000 2.02936 R5 2.64878 -0.00014 -0.00018 -0.00009 -0.00028 2.64850 R6 2.11926 -0.00016 0.00070 -0.00063 0.00006 2.11932 R7 3.81661 0.00000 -0.00364 0.00281 -0.00083 3.81577 R8 1.91585 -0.00027 -0.00014 -0.00011 -0.00025 1.91561 R9 2.54572 -0.00012 0.00001 0.00008 0.00010 2.54583 R10 2.55552 -0.00031 -0.00003 -0.00037 -0.00038 2.55514 R11 2.81780 0.00012 -0.00023 0.00047 0.00024 2.81803 R12 2.06314 0.00002 -0.00007 0.00005 -0.00002 2.06312 R13 2.08132 0.00014 -0.00034 0.00063 0.00029 2.08161 R14 2.06322 -0.00002 0.00006 -0.00004 0.00001 2.06323 A1 2.28274 0.00000 -0.00013 0.00001 -0.00012 2.28262 A2 1.85255 0.00001 0.00000 -0.00004 -0.00004 1.85251 A3 2.14790 -0.00001 0.00013 0.00003 0.00016 2.14806 A4 2.27918 0.00000 -0.00022 -0.00010 -0.00033 2.27885 A5 1.86884 -0.00005 0.00012 -0.00014 -0.00002 1.86882 A6 2.13517 0.00004 0.00010 0.00024 0.00034 2.13551 A7 2.12299 0.00005 -0.00070 0.00118 0.00034 2.12332 A8 2.30003 -0.00003 0.00086 -0.00081 -0.00010 2.29994 A9 1.86015 -0.00002 0.00021 -0.00038 -0.00022 1.85992 A10 1.91815 0.00004 -0.00023 0.00029 0.00010 1.91825 A11 2.21458 0.00000 0.00014 -0.00015 -0.00004 2.21454 A12 2.15045 -0.00003 0.00010 -0.00014 -0.00006 2.15039 A13 2.19406 0.00001 0.00021 -0.00018 0.00001 2.19407 A14 1.92509 0.00001 -0.00012 0.00027 0.00019 1.92527 A15 2.16404 -0.00002 -0.00009 -0.00009 -0.00020 2.16384 A16 1.90160 -0.00004 0.00028 -0.00075 -0.00047 1.90114 A17 1.85800 0.00022 -0.00057 0.00225 0.00168 1.85968 A18 1.90107 -0.00005 0.00043 -0.00060 -0.00017 1.90090 A19 1.93502 -0.00007 -0.00004 -0.00062 -0.00066 1.93435 A20 1.93134 0.00001 0.00004 -0.00011 -0.00007 1.93127 A21 1.93481 -0.00006 -0.00015 -0.00010 -0.00025 1.93456 A22 2.70094 -0.00014 -0.00127 -0.00276 -0.00403 2.69691 A23 3.27814 -0.00007 -0.00876 -0.00262 -0.01138 3.26676 D1 -0.00026 0.00001 -0.00013 0.00057 0.00043 0.00018 D2 -3.14138 -0.00002 -0.00046 -0.00006 -0.00052 3.14129 D3 3.14143 0.00002 0.00039 0.00005 0.00044 -3.14132 D4 0.00031 -0.00001 0.00006 -0.00059 -0.00051 -0.00020 D5 3.14125 0.00000 -0.00055 0.00070 0.00013 3.14138 D6 0.00061 -0.00004 -0.00055 0.00008 -0.00047 0.00013 D7 -0.00025 0.00001 -0.00008 0.00022 0.00013 -0.00013 D8 -3.14090 -0.00003 -0.00008 -0.00039 -0.00047 -3.14137 D9 -0.00114 0.00005 0.00045 0.00091 0.00135 0.00021 D10 3.13930 0.00004 0.00101 0.00143 0.00242 -3.14147 D11 3.14088 0.00003 0.00015 0.00034 0.00049 3.14137 D12 -0.00187 0.00002 0.00071 0.00086 0.00156 -0.00030 D13 3.13722 -0.00001 0.00509 -0.00119 0.00384 3.14106 D14 -0.00327 0.00000 0.00456 -0.00168 0.00281 -0.00046 D15 0.00150 -0.00007 -0.00078 -0.00085 -0.00162 -0.00012 D16 -3.13899 -0.00006 -0.00131 -0.00135 -0.00264 3.14155 D17 -3.13620 -0.00001 -0.00571 0.00085 -0.00493 -3.14113 D18 0.00633 -0.00004 -0.00572 0.00025 -0.00552 0.00081 D19 -0.00130 0.00007 0.00082 0.00048 0.00130 -0.00001 D20 3.14122 0.00003 0.00082 -0.00013 0.00071 -3.14126 D21 1.06441 -0.00001 -0.00958 -0.00069 -0.01027 1.05414 D22 -3.13110 0.00001 -0.00980 -0.00057 -0.01036 -3.14146 D23 -1.04396 0.00003 -0.01006 0.00026 -0.00980 -1.05376 D24 -2.07848 -0.00003 -0.00896 -0.00011 -0.00907 -2.08754 D25 0.00920 -0.00001 -0.00917 0.00002 -0.00916 0.00004 D26 2.09634 0.00001 -0.00943 0.00084 -0.00860 2.08774 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.025939 0.001800 NO RMS Displacement 0.005744 0.001200 NO Predicted change in Energy=-1.523272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.059642 -8.603820 1.198672 2 6 0 11.357333 -7.309080 0.896635 3 1 0 8.150151 -6.981803 1.666913 4 1 0 9.173336 -9.438059 1.830064 5 1 0 11.674027 -9.484336 1.193355 6 1 0 12.280171 -6.860131 0.580313 7 6 0 9.181736 -7.374717 1.468907 8 7 0 10.182125 -6.565375 1.070012 9 7 0 9.702698 -8.619720 1.551358 10 6 0 10.011449 -5.099091 0.858645 11 1 0 10.240921 -4.862254 -0.182117 12 1 0 8.959308 -4.869070 1.089911 13 1 0 10.683302 -4.563817 1.532555 14 17 0 6.759887 -5.520966 1.768754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362424 0.000000 3 H 3.363826 3.314583 0.000000 4 H 2.157026 3.189622 2.665844 0.000000 5 H 1.073688 2.218125 4.347946 2.580891 0.000000 6 H 2.216418 1.073892 4.272302 4.226111 2.762188 7 C 2.260586 2.250562 1.121497 2.094728 3.276879 8 N 2.223027 1.401525 2.158384 3.138096 3.280445 9 N 1.402119 2.210036 2.259763 1.013697 2.182170 10 C 3.673888 2.587837 2.768091 4.524680 4.701763 11 H 4.071388 2.897764 3.504671 5.111419 5.030841 12 H 4.286209 3.426592 2.334803 4.633497 5.355472 13 H 4.071208 2.897444 3.504506 5.111433 5.030716 14 Cl 5.321360 5.009437 2.019220 4.601317 6.339414 6 7 8 9 10 6 H 0.000000 7 C 3.264153 0.000000 8 N 2.174508 1.347193 0.000000 9 N 3.268401 1.352121 2.163765 0.000000 10 C 2.885452 2.497862 1.491239 3.601389 0.000000 11 H 2.954886 3.187510 2.114688 4.172909 1.091758 12 H 3.905400 2.543891 2.091203 3.851355 1.101542 13 H 2.954626 3.187461 2.114559 4.172803 1.091814 14 Cl 5.803386 3.064581 3.645647 4.278980 3.402783 11 12 13 14 11 H 0.000000 12 H 1.805722 0.000000 13 H 1.795791 1.805898 0.000000 14 Cl 4.044427 2.392331 4.045381 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 -2.516127 -0.611272 0.000336 2 6 0 -2.096599 0.684951 0.000232 3 1 0 0.838909 -0.854285 -0.001329 4 1 0 -1.325817 -2.410139 -0.000128 5 1 0 -3.505557 -1.028209 0.000827 6 1 0 -2.657660 1.600622 0.000762 7 6 0 -0.255542 -0.609473 -0.000495 8 7 0 -0.695232 0.663948 -0.000120 9 7 0 -1.354751 -1.396856 -0.000227 10 6 0 0.217579 1.843172 -0.000199 11 1 0 0.031168 2.435355 0.897857 12 1 0 1.244637 1.444995 -0.000648 13 1 0 0.030253 2.435660 -0.897933 14 17 0 2.799887 -0.372818 0.000223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2317288 1.0954070 0.8750578 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 338.5593909601 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.63D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000011 0.000064 Ang= 0.01 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.678806399 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0053 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 0.000007752 0.000091697 -0.000010169 2 6 -0.000037256 -0.000024881 -0.000032238 3 1 0.000131718 -0.000136568 -0.000065092 4 1 0.000086198 0.000119236 -0.000031049 5 1 -0.000023175 0.000004767 0.000010842 6 1 -0.000013927 0.000010017 0.000009690 7 6 0.000090765 0.000085548 0.000014696 8 7 -0.000116608 -0.000090909 0.000052747 9 7 -0.000171099 -0.000087799 0.000038718 10 6 0.000083501 0.000075675 0.000016997 11 1 0.000023868 -0.000003543 -0.000026454 12 1 -0.000022409 -0.000099253 0.000023108 13 1 -0.000002273 0.000009492 -0.000015245 14 17 -0.000037054 0.000046519 0.000013451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171099 RMS 0.000066123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163821 RMS 0.000044376 Search for a local minimum. Step number 21 out of a maximum of 73 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 DE= -1.29D-06 DEPred=-1.52D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.7648D+00 8.4889D-02 Trust test= 8.49D-01 RLast= 2.83D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 1 ITU= 0 Eigenvalues --- 0.00114 0.01286 0.01433 0.01642 0.01667 Eigenvalues --- 0.01934 0.02876 0.03007 0.04982 0.05784 Eigenvalues --- 0.06976 0.07767 0.08878 0.13884 0.15765 Eigenvalues --- 0.15946 0.16165 0.16239 0.18885 0.20547 Eigenvalues --- 0.23398 0.29356 0.33264 0.35423 0.35507 Eigenvalues --- 0.36136 0.36496 0.37022 0.37527 0.38150 Eigenvalues --- 0.39424 0.40959 0.44226 0.48014 0.56981 Eigenvalues --- 0.67395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-5.74611088D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93290 0.21463 -0.11909 -0.04565 0.00721 RFO-DIIS coefs: 0.02184 -0.01183 Iteration 1 RMS(Cart)= 0.00057234 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57461 -0.00006 0.00006 -0.00012 -0.00006 2.57455 R2 2.02898 -0.00002 0.00000 -0.00004 -0.00004 2.02894 R3 2.64962 -0.00001 -0.00007 0.00006 -0.00001 2.64961 R4 2.02936 -0.00001 -0.00001 -0.00001 -0.00002 2.02935 R5 2.64850 -0.00007 -0.00011 -0.00004 -0.00015 2.64835 R6 2.11932 -0.00013 -0.00012 -0.00027 -0.00040 2.11892 R7 3.81577 0.00006 0.00083 0.00108 0.00190 3.81768 R8 1.91561 -0.00015 0.00003 -0.00026 -0.00023 1.91538 R9 2.54583 -0.00011 0.00007 -0.00022 -0.00014 2.54568 R10 2.55514 -0.00010 0.00003 -0.00018 -0.00015 2.55498 R11 2.81803 -0.00003 -0.00006 0.00002 -0.00004 2.81799 R12 2.06312 0.00003 0.00001 0.00006 0.00007 2.06319 R13 2.08161 0.00001 0.00003 0.00010 0.00013 2.08174 R14 2.06323 -0.00001 0.00000 0.00000 0.00001 2.06324 A1 2.28262 0.00001 -0.00002 0.00005 0.00003 2.28265 A2 1.85251 0.00001 -0.00002 0.00008 0.00005 1.85256 A3 2.14806 -0.00003 0.00004 -0.00012 -0.00008 2.14798 A4 2.27885 0.00003 -0.00012 0.00015 0.00003 2.27888 A5 1.86882 -0.00002 0.00008 -0.00014 -0.00005 1.86877 A6 2.13551 0.00000 0.00004 -0.00001 0.00002 2.13554 A7 2.12332 0.00002 -0.00003 0.00054 0.00051 2.12383 A8 2.29994 -0.00006 -0.00002 -0.00058 -0.00059 2.29934 A9 1.85992 0.00004 0.00005 0.00004 0.00009 1.86001 A10 1.91825 0.00001 -0.00008 0.00011 0.00002 1.91827 A11 2.21454 -0.00002 0.00018 -0.00013 0.00005 2.21459 A12 2.15039 0.00000 -0.00010 0.00003 -0.00007 2.15032 A13 2.19407 0.00001 0.00001 0.00001 0.00003 2.19410 A14 1.92527 -0.00004 -0.00002 -0.00008 -0.00011 1.92516 A15 2.16384 0.00003 0.00001 0.00007 0.00008 2.16392 A16 1.90114 0.00000 0.00013 -0.00013 0.00000 1.90113 A17 1.85968 -0.00016 -0.00024 -0.00043 -0.00068 1.85901 A18 1.90090 0.00005 0.00008 0.00009 0.00018 1.90108 A19 1.93435 0.00006 -0.00012 0.00042 0.00030 1.93466 A20 1.93127 -0.00001 0.00001 0.00002 0.00002 1.93129 A21 1.93456 0.00005 0.00013 0.00002 0.00015 1.93471 A22 2.69691 0.00000 0.00018 -0.00054 -0.00036 2.69655 A23 3.26676 0.00004 0.00009 0.00146 0.00156 3.26831 D1 0.00018 0.00000 -0.00008 -0.00005 -0.00012 0.00005 D2 3.14129 0.00001 0.00019 0.00017 0.00037 -3.14152 D3 -3.14132 0.00000 0.00012 -0.00024 -0.00012 -3.14144 D4 -0.00020 0.00001 0.00039 -0.00002 0.00037 0.00017 D5 3.14138 0.00000 -0.00010 0.00016 0.00007 3.14145 D6 0.00013 0.00000 -0.00005 -0.00022 -0.00027 -0.00013 D7 -0.00013 0.00000 0.00008 -0.00001 0.00007 -0.00006 D8 -3.14137 0.00000 0.00013 -0.00039 -0.00026 3.14155 D9 0.00021 -0.00001 -0.00062 0.00025 -0.00036 -0.00015 D10 -3.14147 -0.00001 -0.00034 0.00012 -0.00022 3.14150 D11 3.14137 0.00000 -0.00037 0.00045 0.00008 3.14145 D12 -0.00030 0.00000 -0.00010 0.00032 0.00022 -0.00008 D13 3.14106 0.00001 0.00022 -0.00001 0.00021 3.14127 D14 -0.00046 0.00001 -0.00004 0.00011 0.00007 -0.00038 D15 -0.00012 0.00001 0.00058 -0.00038 0.00019 0.00007 D16 3.14155 0.00000 0.00032 -0.00026 0.00006 -3.14158 D17 -3.14113 -0.00001 0.00007 -0.00005 0.00003 -3.14110 D18 0.00081 -0.00001 0.00012 -0.00042 -0.00030 0.00051 D19 -0.00001 0.00000 -0.00033 0.00037 0.00004 0.00004 D20 -3.14126 -0.00001 -0.00028 0.00000 -0.00028 -3.14154 D21 1.05414 0.00001 0.00006 -0.00017 -0.00011 1.05403 D22 -3.14146 -0.00001 -0.00014 0.00001 -0.00013 -3.14159 D23 -1.05376 -0.00002 -0.00008 -0.00016 -0.00024 -1.05400 D24 -2.08754 0.00001 0.00036 -0.00031 0.00005 -2.08749 D25 0.00004 0.00000 0.00016 -0.00014 0.00003 0.00007 D26 2.08774 -0.00001 0.00022 -0.00031 -0.00008 2.08766 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002642 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-2.866083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.059654 -8.603705 1.198855 2 6 0 11.357363 -7.309054 0.896589 3 1 0 8.150119 -6.982432 1.666171 4 1 0 9.173285 -9.437884 1.829815 5 1 0 11.674065 -9.484181 1.193997 6 1 0 12.280287 -6.860086 0.580576 7 6 0 9.181760 -7.374721 1.468406 8 7 0 10.182195 -6.565405 1.069832 9 7 0 9.702594 -8.619674 1.551068 10 6 0 10.011464 -5.099145 0.858489 11 1 0 10.241152 -4.862244 -0.182250 12 1 0 8.959064 -4.869915 1.089683 13 1 0 10.682973 -4.563679 1.532594 14 17 0 6.760108 -5.520113 1.770152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362394 0.000000 3 H 3.363377 3.314415 0.000000 4 H 2.156931 3.189517 2.665125 0.000000 5 H 1.073668 2.218091 4.347400 2.580758 0.000000 6 H 2.216398 1.073883 4.272209 4.226002 2.762184 7 C 2.260431 2.250452 1.121286 2.094595 3.276692 8 N 2.222892 1.401444 2.158440 3.137931 3.280297 9 N 1.402113 2.210051 2.259201 1.013575 2.182102 10 C 3.673757 2.587777 2.768343 4.524452 4.701632 11 H 4.071354 2.897705 3.504893 5.111284 5.030864 12 H 4.285509 3.426152 2.334407 4.632496 5.354770 13 H 4.071250 2.897651 3.504790 5.111298 5.030730 14 Cl 5.321750 5.009807 2.020228 4.601729 6.339776 6 7 8 9 10 6 H 0.000000 7 C 3.264040 0.000000 8 N 2.174441 1.347117 0.000000 9 N 3.268410 1.352040 2.163707 0.000000 10 C 2.885430 2.497729 1.491218 3.601276 0.000000 11 H 2.954885 3.187399 2.114696 4.172854 1.091795 12 H 3.905187 2.543044 2.090724 3.850507 1.101609 13 H 2.954865 3.187431 2.114671 4.172838 1.091818 14 Cl 5.803705 3.065129 3.646062 4.279428 3.402890 11 12 13 14 11 H 0.000000 12 H 1.805996 0.000000 13 H 1.795838 1.806049 0.000000 14 Cl 4.045038 2.391904 4.044759 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 -2.516203 -0.611188 -0.000228 2 6 0 -2.096673 0.685003 -0.000135 3 1 0 0.838338 -0.854820 0.000161 4 1 0 -1.325986 -2.410003 0.000300 5 1 0 -3.505606 -1.028133 -0.000436 6 1 0 -2.657694 1.600689 -0.000204 7 6 0 -0.255773 -0.609454 0.000289 8 7 0 -0.695388 0.663913 0.000064 9 7 0 -1.354880 -1.396839 0.000144 10 6 0 0.217541 1.843019 0.000111 11 1 0 0.030760 2.435478 0.897954 12 1 0 1.244349 1.444009 0.000283 13 1 0 0.030940 2.435344 -0.897884 14 17 0 2.800201 -0.372727 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2322393 1.0952217 0.8749616 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 338.5580519063 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.62D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.678806730 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0053 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 0.000016175 0.000025569 -0.000030766 2 6 0.000000848 -0.000034364 0.000021596 3 1 0.000103948 -0.000053886 -0.000034424 4 1 0.000030041 0.000034224 -0.000008184 5 1 -0.000012286 -0.000007090 0.000001120 6 1 -0.000010600 0.000010963 0.000006034 7 6 0.000019614 0.000049202 0.000010014 8 7 -0.000098418 -0.000032781 0.000008762 9 7 -0.000055946 -0.000040029 0.000030006 10 6 0.000010248 0.000048013 -0.000000462 11 1 0.000003570 -0.000002271 -0.000000911 12 1 0.000012056 -0.000008718 0.000007216 13 1 -0.000012415 -0.000003424 -0.000009848 14 17 -0.000006836 0.000014591 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103948 RMS 0.000032226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109159 RMS 0.000021111 Search for a local minimum. Step number 22 out of a maximum of 73 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= -3.31D-07 DEPred=-2.87D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.96D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 0 1 1 0 1 1 -1 1 1 1 0 0 -1 -1 1 ITU= 1 0 Eigenvalues --- 0.00129 0.01285 0.01440 0.01642 0.01668 Eigenvalues --- 0.01942 0.02565 0.02991 0.05063 0.05957 Eigenvalues --- 0.06948 0.07827 0.08927 0.13896 0.15763 Eigenvalues --- 0.15937 0.16131 0.16245 0.19006 0.20477 Eigenvalues --- 0.23771 0.29474 0.31853 0.35241 0.35465 Eigenvalues --- 0.35509 0.36924 0.37074 0.37562 0.38126 Eigenvalues --- 0.39804 0.40116 0.43859 0.48516 0.55123 Eigenvalues --- 0.67037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.24533228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31442 -0.24971 -0.05323 0.00584 -0.02118 RFO-DIIS coefs: -0.00361 0.01343 -0.00597 Iteration 1 RMS(Cart)= 0.00018006 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57455 -0.00002 0.00000 -0.00002 -0.00003 2.57452 R2 2.02894 0.00000 -0.00002 0.00001 -0.00001 2.02893 R3 2.64961 0.00000 -0.00004 0.00003 -0.00001 2.64960 R4 2.02935 -0.00001 -0.00001 -0.00001 -0.00002 2.02933 R5 2.64835 0.00001 -0.00011 0.00008 -0.00003 2.64831 R6 2.11892 -0.00011 -0.00020 -0.00025 -0.00045 2.11847 R7 3.81768 0.00002 0.00108 -0.00001 0.00107 3.81875 R8 1.91538 -0.00005 -0.00007 -0.00005 -0.00011 1.91527 R9 2.54568 -0.00007 -0.00001 -0.00014 -0.00015 2.54553 R10 2.55498 -0.00001 -0.00006 0.00000 -0.00006 2.55492 R11 2.81799 0.00003 -0.00002 0.00011 0.00009 2.81808 R12 2.06319 0.00000 0.00003 -0.00001 0.00001 2.06320 R13 2.08174 -0.00001 0.00008 -0.00006 0.00001 2.08175 R14 2.06324 -0.00002 0.00001 -0.00006 -0.00006 2.06318 A1 2.28265 0.00002 -0.00001 0.00009 0.00008 2.28273 A2 1.85256 -0.00001 0.00000 -0.00004 -0.00003 1.85253 A3 2.14798 -0.00001 0.00001 -0.00006 -0.00005 2.14793 A4 2.27888 0.00001 -0.00006 0.00007 0.00000 2.27888 A5 1.86877 0.00001 0.00002 0.00004 0.00006 1.86883 A6 2.13554 -0.00002 0.00005 -0.00010 -0.00006 2.13548 A7 2.12383 -0.00003 0.00022 -0.00010 0.00013 2.12396 A8 2.29934 -0.00001 -0.00026 0.00001 -0.00025 2.29909 A9 1.86001 0.00004 0.00003 0.00009 0.00012 1.86013 A10 1.91827 -0.00002 -0.00002 -0.00006 -0.00008 1.91819 A11 2.21459 -0.00001 0.00010 -0.00012 -0.00002 2.21458 A12 2.15032 0.00002 -0.00008 0.00018 0.00010 2.15042 A13 2.19410 0.00000 0.00001 0.00001 0.00003 2.19412 A14 1.92516 -0.00002 -0.00003 -0.00003 -0.00006 1.92510 A15 2.16392 0.00002 0.00002 0.00002 0.00004 2.16396 A16 1.90113 0.00000 0.00005 -0.00007 -0.00002 1.90111 A17 1.85901 -0.00001 -0.00022 0.00012 -0.00010 1.85891 A18 1.90108 0.00001 0.00006 -0.00001 0.00005 1.90112 A19 1.93466 0.00001 0.00000 0.00008 0.00007 1.93473 A20 1.93129 0.00000 0.00001 -0.00004 -0.00004 1.93126 A21 1.93471 0.00000 0.00010 -0.00007 0.00003 1.93474 A22 2.69655 -0.00002 -0.00028 -0.00015 -0.00043 2.69612 A23 3.26831 0.00001 0.00022 -0.00006 0.00016 3.26848 D1 0.00005 0.00000 0.00004 -0.00010 -0.00005 0.00000 D2 -3.14152 0.00000 -0.00002 0.00002 0.00000 -3.14152 D3 -3.14144 -0.00001 -0.00005 -0.00011 -0.00017 3.14158 D4 0.00017 -0.00001 -0.00011 0.00000 -0.00011 0.00005 D5 3.14145 0.00000 0.00013 0.00002 0.00015 -3.14159 D6 -0.00013 0.00001 0.00008 0.00003 0.00011 -0.00003 D7 -0.00006 0.00000 0.00004 0.00001 0.00005 0.00000 D8 3.14155 0.00000 -0.00001 0.00001 0.00000 3.14155 D9 -0.00015 0.00001 0.00011 -0.00003 0.00009 -0.00007 D10 3.14150 0.00000 0.00012 -0.00009 0.00004 3.14153 D11 3.14145 0.00000 0.00006 0.00008 0.00013 3.14159 D12 -0.00008 0.00000 0.00007 0.00002 0.00008 0.00000 D13 3.14127 0.00000 0.00008 0.00006 0.00015 3.14141 D14 -0.00038 0.00001 0.00008 0.00011 0.00020 -0.00019 D15 0.00007 0.00000 -0.00006 0.00004 -0.00002 0.00005 D16 -3.14158 0.00000 -0.00007 0.00010 0.00003 -3.14155 D17 -3.14110 -0.00001 -0.00019 -0.00006 -0.00024 -3.14134 D18 0.00051 -0.00001 -0.00024 -0.00006 -0.00029 0.00022 D19 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D20 -3.14154 0.00000 -0.00006 -0.00004 -0.00010 3.14155 D21 1.05403 0.00000 0.00013 -0.00001 0.00011 1.05415 D22 -3.14159 0.00001 0.00003 0.00011 0.00013 -3.14146 D23 -1.05400 0.00000 0.00005 0.00009 0.00014 -1.05386 D24 -2.08749 0.00000 0.00013 -0.00008 0.00005 -2.08744 D25 0.00007 0.00000 0.00003 0.00004 0.00007 0.00014 D26 2.08766 0.00000 0.00006 0.00002 0.00008 2.08774 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-6.217713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4021 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4014 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1213 -DE/DX = -0.0001 ! ! R7 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0136 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3471 -DE/DX = -0.0001 ! ! R10 R(7,9) 1.352 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4912 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1016 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.786 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.144 -DE/DX = 0.0 ! ! A3 A(5,1,9) 123.07 -DE/DX = 0.0 ! ! A4 A(1,2,6) 130.5702 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.0726 -DE/DX = 0.0 ! ! A6 A(6,2,8) 122.3572 -DE/DX = 0.0 ! ! A7 A(3,7,8) 121.6867 -DE/DX = 0.0 ! ! A8 A(3,7,9) 131.7427 -DE/DX = 0.0 ! ! A9 A(8,7,9) 106.5707 -DE/DX = 0.0 ! ! A10 A(2,8,7) 109.9089 -DE/DX = 0.0 ! ! A11 A(2,8,10) 126.8867 -DE/DX = 0.0 ! ! A12 A(7,8,10) 123.2043 -DE/DX = 0.0 ! ! A13 A(1,9,4) 125.7125 -DE/DX = 0.0 ! ! A14 A(1,9,7) 110.3038 -DE/DX = 0.0 ! ! A15 A(4,9,7) 123.9837 -DE/DX = 0.0 ! ! A16 A(8,10,11) 108.927 -DE/DX = 0.0 ! ! A17 A(8,10,12) 106.5132 -DE/DX = 0.0 ! ! A18 A(8,10,13) 108.9236 -DE/DX = 0.0 ! ! A19 A(11,10,12) 110.8476 -DE/DX = 0.0 ! ! A20 A(11,10,13) 110.6548 -DE/DX = 0.0 ! ! A21 A(12,10,13) 110.8507 -DE/DX = 0.0 ! ! A22 L(7,3,14,11,-1) 154.5011 -DE/DX = 0.0 ! ! A23 L(7,3,14,11,-2) 187.2606 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0031 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.996 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 180.0088 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0097 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -180.0084 -DE/DX = 0.0 ! ! D6 D(2,1,9,7) -0.0076 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) -0.0033 -DE/DX = 0.0 ! ! D8 D(5,1,9,7) 179.9976 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) -0.0089 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 179.9946 -DE/DX = 0.0 ! ! D11 D(6,2,8,7) 179.992 -DE/DX = 0.0 ! ! D12 D(6,2,8,10) -0.0046 -DE/DX = 0.0 ! ! D13 D(3,7,8,2) 179.9813 -DE/DX = 0.0 ! ! D14 D(3,7,8,10) -0.022 -DE/DX = 0.0 ! ! D15 D(9,7,8,2) 0.0041 -DE/DX = 0.0 ! ! D16 D(9,7,8,10) -179.9992 -DE/DX = 0.0 ! ! D17 D(3,7,9,1) -179.9718 -DE/DX = 0.0 ! ! D18 D(3,7,9,4) 0.029 -DE/DX = 0.0 ! ! D19 D(8,7,9,1) 0.0021 -DE/DX = 0.0 ! ! D20 D(8,7,9,4) 180.003 -DE/DX = 0.0 ! ! D21 D(2,8,10,11) 60.3917 -DE/DX = 0.0 ! ! D22 D(2,8,10,12) -180.0 -DE/DX = 0.0 ! ! D23 D(2,8,10,13) -60.3898 -DE/DX = 0.0 ! ! D24 D(7,8,10,11) -119.6045 -DE/DX = 0.0 ! ! D25 D(7,8,10,12) 0.0039 -DE/DX = 0.0 ! ! D26 D(7,8,10,13) 119.6141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 11.059654 -8.603705 1.198855 2 6 0 11.357363 -7.309054 0.896589 3 1 0 8.150119 -6.982432 1.666171 4 1 0 9.173285 -9.437884 1.829815 5 1 0 11.674065 -9.484181 1.193997 6 1 0 12.280287 -6.860086 0.580576 7 6 0 9.181760 -7.374721 1.468406 8 7 0 10.182195 -6.565405 1.069832 9 7 0 9.702594 -8.619674 1.551068 10 6 0 10.011464 -5.099145 0.858489 11 1 0 10.241152 -4.862244 -0.182250 12 1 0 8.959064 -4.869915 1.089683 13 1 0 10.682973 -4.563679 1.532594 14 17 0 6.760108 -5.520113 1.770152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362394 0.000000 3 H 3.363377 3.314415 0.000000 4 H 2.156931 3.189517 2.665125 0.000000 5 H 1.073668 2.218091 4.347400 2.580758 0.000000 6 H 2.216398 1.073883 4.272209 4.226002 2.762184 7 C 2.260431 2.250452 1.121286 2.094595 3.276692 8 N 2.222892 1.401444 2.158440 3.137931 3.280297 9 N 1.402113 2.210051 2.259201 1.013575 2.182102 10 C 3.673757 2.587777 2.768343 4.524452 4.701632 11 H 4.071354 2.897705 3.504893 5.111284 5.030864 12 H 4.285509 3.426152 2.334407 4.632496 5.354770 13 H 4.071250 2.897651 3.504790 5.111298 5.030730 14 Cl 5.321750 5.009807 2.020228 4.601729 6.339776 6 7 8 9 10 6 H 0.000000 7 C 3.264040 0.000000 8 N 2.174441 1.347117 0.000000 9 N 3.268410 1.352040 2.163707 0.000000 10 C 2.885430 2.497729 1.491218 3.601276 0.000000 11 H 2.954885 3.187399 2.114696 4.172854 1.091795 12 H 3.905187 2.543044 2.090724 3.850507 1.101609 13 H 2.954865 3.187431 2.114671 4.172838 1.091818 14 Cl 5.803705 3.065129 3.646062 4.279428 3.402890 11 12 13 14 11 H 0.000000 12 H 1.805996 0.000000 13 H 1.795838 1.806049 0.000000 14 Cl 4.045038 2.391904 4.044759 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 -2.516203 -0.611188 -0.000228 2 6 0 -2.096673 0.685003 -0.000135 3 1 0 0.838338 -0.854820 0.000161 4 1 0 -1.325986 -2.410003 0.000300 5 1 0 -3.505606 -1.028133 -0.000436 6 1 0 -2.657694 1.600689 -0.000204 7 6 0 -0.255773 -0.609454 0.000289 8 7 0 -0.695388 0.663913 0.000064 9 7 0 -1.354880 -1.396839 0.000144 10 6 0 0.217541 1.843019 0.000111 11 1 0 0.030760 2.435478 0.897954 12 1 0 1.244349 1.444009 0.000283 13 1 0 0.030940 2.435344 -0.897884 14 17 0 2.800201 -0.372727 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2322393 1.0952217 0.8749616 ********************************************************************** 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 -- -100.64278 -14.38641 -14.38481 -10.24950 -10.23130 Alpha occ. eigenvalues -- -10.22562 -10.18034 -9.20749 -6.97499 -6.97386 Alpha occ. eigenvalues -- -6.97289 -1.11070 -0.97831 -0.83551 -0.77312 Alpha occ. eigenvalues -- -0.69391 -0.65574 -0.63968 -0.61937 -0.52985 Alpha occ. eigenvalues -- -0.52356 -0.51537 -0.49111 -0.48192 -0.45339 Alpha occ. eigenvalues -- -0.42039 -0.35337 -0.30830 -0.18007 -0.17497 Alpha occ. eigenvalues -- -0.17102 Alpha virt. eigenvalues -- -0.03628 -0.02018 0.04449 0.10075 0.11295 Alpha virt. eigenvalues -- 0.11761 0.14002 0.14962 0.16857 0.17615 Alpha virt. eigenvalues -- 0.22204 0.24864 0.31943 0.35462 0.39754 Alpha virt. eigenvalues -- 0.58399 0.60810 0.61182 0.64092 0.65683 Alpha virt. eigenvalues -- 0.67367 0.67864 0.71829 0.73455 0.74878 Alpha virt. eigenvalues -- 0.75839 0.77204 0.77857 0.84208 0.89679 Alpha virt. eigenvalues -- 0.92597 0.99483 0.99758 1.02631 1.03413 Alpha virt. eigenvalues -- 1.05672 1.06541 1.16017 1.17815 1.18045 Alpha virt. eigenvalues -- 1.30180 1.34819 1.48034 1.60975 1.64179 Alpha virt. eigenvalues -- 1.71652 1.77287 1.90712 2.61428 2.69426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968731 0.571470 0.000002 -0.019798 0.379860 -0.027539 2 C 0.571470 4.950252 0.000100 0.002961 -0.026461 0.380845 3 H 0.000002 0.000100 0.377701 0.000285 0.000007 -0.000006 4 H -0.019798 0.002961 0.000285 0.331875 -0.000909 -0.000041 5 H 0.379860 -0.026461 0.000007 -0.000909 0.418867 -0.001067 6 H -0.027539 0.380845 -0.000006 -0.000041 -0.001067 0.416677 7 C -0.113432 -0.131850 0.162127 -0.026466 0.002707 0.002991 8 N -0.056975 0.278552 -0.023057 0.002878 0.002628 -0.028365 9 N 0.250706 -0.052615 -0.011250 0.337337 -0.029120 0.002638 10 C 0.002306 -0.032296 0.000118 -0.000032 -0.000032 0.000315 11 H 0.000113 -0.001753 0.000101 0.000001 0.000000 0.000334 12 H -0.000115 0.001328 -0.003437 0.000000 0.000001 0.000010 13 H 0.000113 -0.001752 0.000102 0.000001 0.000000 0.000334 14 Cl -0.000054 -0.000183 0.142041 0.000110 0.000000 0.000002 7 8 9 10 11 12 1 C -0.113432 -0.056975 0.250706 0.002306 0.000113 -0.000115 2 C -0.131850 0.278552 -0.052615 -0.032296 -0.001753 0.001328 3 H 0.162127 -0.023057 -0.011250 0.000118 0.000101 -0.003437 4 H -0.026466 0.002878 0.337337 -0.000032 0.000001 0.000000 5 H 0.002707 0.002628 -0.029120 -0.000032 0.000000 0.000001 6 H 0.002991 -0.028365 0.002638 0.000315 0.000334 0.000010 7 C 5.113830 0.348787 0.296884 -0.046549 0.000928 0.003228 8 N 0.348787 7.123813 -0.086308 0.198812 -0.032421 -0.022244 9 N 0.296884 -0.086308 7.018421 0.002379 -0.000048 0.000155 10 C -0.046549 0.198812 0.002379 5.332163 0.357728 0.289251 11 H 0.000928 -0.032421 -0.000048 0.357728 0.491838 -0.014479 12 H 0.003228 -0.022244 0.000155 0.289251 -0.014479 0.370137 13 H 0.000928 -0.032424 -0.000048 0.357743 -0.031037 -0.014475 14 Cl -0.074588 -0.001503 0.000826 -0.028905 0.000481 0.060664 13 14 1 C 0.000113 -0.000054 2 C -0.001752 -0.000183 3 H 0.000102 0.142041 4 H 0.000001 0.000110 5 H 0.000000 0.000000 6 H 0.000334 0.000002 7 C 0.000928 -0.074588 8 N -0.032424 -0.001503 9 N -0.000048 0.000826 10 C 0.357743 -0.028905 11 H -0.031037 0.000481 12 H -0.014475 0.060664 13 H 0.491818 0.000481 14 Cl 0.000481 17.651747 Mulliken charges: 1 1 C 0.044611 2 C 0.061404 3 H 0.355166 4 H 0.371798 5 H 0.253517 6 H 0.252873 7 C 0.460475 8 N -0.672172 9 N -0.729956 10 C -0.433001 11 H 0.228212 12 H 0.329977 13 H 0.228215 14 Cl -0.751118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298128 2 C 0.314276 7 C 0.815641 8 N -0.672172 9 N -0.358159 10 C 0.353403 14 Cl -0.751118 Electronic spatial extent (au): = 1223.9420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.9568 Y= 0.3904 Z= 0.0007 Tot= 12.9626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9712 YY= -36.1820 ZZ= -52.0442 XY= 7.2243 XZ= 0.0023 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2387 YY= 15.5505 ZZ= -0.3117 XY= 7.2243 XZ= 0.0023 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121.6066 YYY= -10.1193 ZZZ= 0.0011 XYY= -19.3508 XXY= 4.9546 XXZ= -0.0015 XZZ= 0.4880 YZZ= 1.7236 YYZ= 0.0029 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.1200 YYYY= -286.1299 ZZZZ= -57.9097 XXXY= 55.6924 XXXZ= 0.0292 YYYX= 30.3450 YYYZ= -0.0072 ZZZX= -0.0016 ZZZY= -0.0008 XXYY= -233.4524 XXZZ= -227.0542 YYZZ= -68.0660 XXYZ= 0.0008 YYXZ= -0.0008 ZZXY= 1.6809 N-N= 3.385580519063D+02 E-N=-2.380400960027D+03 KE= 7.188353881347D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-13-S|FOpt|RB3LYP|3-21G|C4H7Cl1N2|RUTHOM|15-May-2026|0| |# opt freq b3lyp/3-21g geom=connectivity||Ion-pair interaction C||0,1 |C,11.0596542413,-8.6037052067,1.1988545032|C,11.3573626928,-7.3090538 246,0.8965894295|H,8.1501194516,-6.9824320963,1.6661705881|H,9.1732853 249,-9.4378836339,1.8298153634|H,11.6740654971,-9.4841807441,1.1939972 926|H,12.2802868045,-6.8600859656,0.5805763782|C,9.1817599151,-7.37472 06701,1.4684060249|N,10.1821953871,-6.5654048793,1.0698320217|N,9.7025 944417,-8.6196741984,1.5510677323|C,10.0114641887,-5.099145263,0.85848 86875|H,10.241152172,-4.862244422,-0.1822500321|H,8.9590643619,-4.8699 152013,1.0896828917|H,10.6829732959,-4.563679445,1.5325935623|Cl,6.760 1079054,-5.5201132697,1.7701515367||Version=EM64W-G16RevC.01|State=1-A |HF=-722.6788067|RMSD=5.423e-009|RMSF=3.223e-005|Dipole=4.3130992,-2.6 421362,-0.6520691|Quadrupole=-9.4157133,9.2850288,0.1306845,7.6306127, 1.0406257,-3.6245024|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 13 minutes 21.0 seconds. Elapsed time: 0 days 0 hours 12 minutes 48.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 14:14:06 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.chk" ---------------------- Ion-pair interaction C ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,11.0596542413,-8.6037052067,1.1988545032 C,0,11.3573626928,-7.3090538246,0.8965894295 H,0,8.1501194516,-6.9824320963,1.6661705881 H,0,9.1732853249,-9.4378836339,1.8298153634 H,0,11.6740654971,-9.4841807441,1.1939972926 H,0,12.2802868045,-6.8600859656,0.5805763782 C,0,9.1817599151,-7.3747206701,1.4684060249 N,0,10.1821953871,-6.5654048793,1.0698320217 N,0,9.7025944417,-8.6196741984,1.5510677323 C,0,10.0114641887,-5.099145263,0.8584886875 H,0,10.241152172,-4.862244422,-0.1822500321 H,0,8.9590643619,-4.8699152013,1.0896828917 H,0,10.6829732959,-4.563679445,1.5325935623 Cl,0,6.7601079054,-5.5201132697,1.7701515367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0737 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4021 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1213 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0136 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3471 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.352 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4912 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1016 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 130.786 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.144 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 123.07 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 130.5702 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.0726 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 122.3572 calculate D2E/DX2 analytically ! ! A7 A(3,7,8) 121.6867 calculate D2E/DX2 analytically ! ! A8 A(3,7,9) 131.7427 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 106.5707 calculate D2E/DX2 analytically ! ! A10 A(2,8,7) 109.9089 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 126.8867 calculate D2E/DX2 analytically ! ! A12 A(7,8,10) 123.2043 calculate D2E/DX2 analytically ! ! A13 A(1,9,4) 125.7125 calculate D2E/DX2 analytically ! ! A14 A(1,9,7) 110.3038 calculate D2E/DX2 analytically ! ! A15 A(4,9,7) 123.9837 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 108.927 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 106.5132 calculate D2E/DX2 analytically ! ! A18 A(8,10,13) 108.9236 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 110.8476 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 110.6548 calculate D2E/DX2 analytically ! ! A21 A(12,10,13) 110.8507 calculate D2E/DX2 analytically ! ! A22 L(7,3,14,11,-1) 154.5011 calculate D2E/DX2 analytically ! ! A23 L(7,3,14,11,-2) 187.2606 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,6) 0.0031 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.996 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) -179.9912 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0097 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,4) 179.9916 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,7) -0.0076 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,4) -0.0033 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,7) 179.9976 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,7) -0.0089 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) 179.9946 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,7) 179.992 calculate D2E/DX2 analytically ! ! D12 D(6,2,8,10) -0.0046 calculate D2E/DX2 analytically ! ! D13 D(3,7,8,2) 179.9813 calculate D2E/DX2 analytically ! ! D14 D(3,7,8,10) -0.022 calculate D2E/DX2 analytically ! ! D15 D(9,7,8,2) 0.0041 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,10) -179.9992 calculate D2E/DX2 analytically ! ! D17 D(3,7,9,1) -179.9718 calculate D2E/DX2 analytically ! ! D18 D(3,7,9,4) 0.029 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,1) 0.0021 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,4) -179.997 calculate D2E/DX2 analytically ! ! D21 D(2,8,10,11) 60.3917 calculate D2E/DX2 analytically ! ! D22 D(2,8,10,12) -180.0 calculate D2E/DX2 analytically ! ! D23 D(2,8,10,13) -60.3898 calculate D2E/DX2 analytically ! ! D24 D(7,8,10,11) -119.6045 calculate D2E/DX2 analytically ! ! D25 D(7,8,10,12) 0.0039 calculate D2E/DX2 analytically ! ! D26 D(7,8,10,13) 119.6141 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 11.059654 -8.603705 1.198855 2 6 0 11.357363 -7.309054 0.896589 3 1 0 8.150119 -6.982432 1.666171 4 1 0 9.173285 -9.437884 1.829815 5 1 0 11.674065 -9.484181 1.193997 6 1 0 12.280287 -6.860086 0.580576 7 6 0 9.181760 -7.374721 1.468406 8 7 0 10.182195 -6.565405 1.069832 9 7 0 9.702594 -8.619674 1.551068 10 6 0 10.011464 -5.099145 0.858489 11 1 0 10.241152 -4.862244 -0.182250 12 1 0 8.959064 -4.869915 1.089683 13 1 0 10.682973 -4.563679 1.532594 14 17 0 6.760108 -5.520113 1.770152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362394 0.000000 3 H 3.363377 3.314415 0.000000 4 H 2.156931 3.189517 2.665125 0.000000 5 H 1.073668 2.218091 4.347400 2.580758 0.000000 6 H 2.216398 1.073883 4.272209 4.226002 2.762184 7 C 2.260431 2.250452 1.121286 2.094595 3.276692 8 N 2.222892 1.401444 2.158440 3.137931 3.280297 9 N 1.402113 2.210051 2.259201 1.013575 2.182102 10 C 3.673757 2.587777 2.768343 4.524452 4.701632 11 H 4.071354 2.897705 3.504893 5.111284 5.030864 12 H 4.285509 3.426152 2.334407 4.632496 5.354770 13 H 4.071250 2.897651 3.504790 5.111298 5.030730 14 Cl 5.321750 5.009807 2.020228 4.601729 6.339776 6 7 8 9 10 6 H 0.000000 7 C 3.264040 0.000000 8 N 2.174441 1.347117 0.000000 9 N 3.268410 1.352040 2.163707 0.000000 10 C 2.885430 2.497729 1.491218 3.601276 0.000000 11 H 2.954885 3.187399 2.114696 4.172854 1.091795 12 H 3.905187 2.543044 2.090724 3.850507 1.101609 13 H 2.954865 3.187431 2.114671 4.172838 1.091818 14 Cl 5.803705 3.065129 3.646062 4.279428 3.402890 11 12 13 14 11 H 0.000000 12 H 1.805996 0.000000 13 H 1.795838 1.806049 0.000000 14 Cl 4.045038 2.391904 4.044759 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 -2.516203 -0.611188 -0.000228 2 6 0 -2.096673 0.685003 -0.000135 3 1 0 0.838338 -0.854820 0.000161 4 1 0 -1.325986 -2.410003 0.000300 5 1 0 -3.505606 -1.028133 -0.000436 6 1 0 -2.657694 1.600689 -0.000204 7 6 0 -0.255773 -0.609454 0.000289 8 7 0 -0.695388 0.663913 0.000064 9 7 0 -1.354880 -1.396839 0.000144 10 6 0 0.217541 1.843019 0.000111 11 1 0 0.030760 2.435478 0.897954 12 1 0 1.244349 1.444009 0.000283 13 1 0 0.030940 2.435344 -0.897884 14 17 0 2.800201 -0.372727 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2322393 1.0952217 0.8749616 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 338.5580519063 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.62D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_C_optf.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=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.678806730 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 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. 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=6434526. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.44D-15 2.22D-09 XBig12= 7.70D+01 4.35D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.44D-15 2.22D-09 XBig12= 9.28D+00 8.04D-01. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 7.65D-02 1.06D-01. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 1.97D-04 3.15D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 2.71D-07 8.86D-05. 21 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 1.63D-10 1.70D-06. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 8.40D-14 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.04 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 -- -100.64278 -14.38641 -14.38481 -10.24950 -10.23130 Alpha occ. eigenvalues -- -10.22562 -10.18034 -9.20749 -6.97499 -6.97386 Alpha occ. eigenvalues -- -6.97289 -1.11070 -0.97831 -0.83551 -0.77312 Alpha occ. eigenvalues -- -0.69391 -0.65574 -0.63968 -0.61937 -0.52985 Alpha occ. eigenvalues -- -0.52356 -0.51537 -0.49111 -0.48192 -0.45339 Alpha occ. eigenvalues -- -0.42039 -0.35337 -0.30830 -0.18007 -0.17497 Alpha occ. eigenvalues -- -0.17102 Alpha virt. eigenvalues -- -0.03628 -0.02018 0.04449 0.10075 0.11295 Alpha virt. eigenvalues -- 0.11761 0.14002 0.14962 0.16857 0.17615 Alpha virt. eigenvalues -- 0.22204 0.24864 0.31943 0.35462 0.39754 Alpha virt. eigenvalues -- 0.58399 0.60810 0.61182 0.64092 0.65683 Alpha virt. eigenvalues -- 0.67367 0.67864 0.71829 0.73455 0.74878 Alpha virt. eigenvalues -- 0.75839 0.77204 0.77857 0.84208 0.89679 Alpha virt. eigenvalues -- 0.92597 0.99483 0.99758 1.02631 1.03413 Alpha virt. eigenvalues -- 1.05672 1.06541 1.16017 1.17815 1.18045 Alpha virt. eigenvalues -- 1.30180 1.34819 1.48034 1.60975 1.64179 Alpha virt. eigenvalues -- 1.71652 1.77287 1.90712 2.61428 2.69426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968731 0.571470 0.000002 -0.019798 0.379860 -0.027539 2 C 0.571470 4.950252 0.000100 0.002961 -0.026461 0.380845 3 H 0.000002 0.000100 0.377701 0.000285 0.000007 -0.000006 4 H -0.019798 0.002961 0.000285 0.331875 -0.000909 -0.000041 5 H 0.379860 -0.026461 0.000007 -0.000909 0.418867 -0.001067 6 H -0.027539 0.380845 -0.000006 -0.000041 -0.001067 0.416677 7 C -0.113432 -0.131850 0.162127 -0.026466 0.002707 0.002991 8 N -0.056975 0.278552 -0.023057 0.002878 0.002628 -0.028365 9 N 0.250706 -0.052615 -0.011250 0.337337 -0.029120 0.002638 10 C 0.002306 -0.032296 0.000118 -0.000032 -0.000032 0.000315 11 H 0.000113 -0.001753 0.000101 0.000001 0.000000 0.000334 12 H -0.000115 0.001328 -0.003437 0.000000 0.000001 0.000010 13 H 0.000113 -0.001752 0.000102 0.000001 0.000000 0.000334 14 Cl -0.000054 -0.000183 0.142041 0.000110 0.000000 0.000002 7 8 9 10 11 12 1 C -0.113432 -0.056975 0.250706 0.002306 0.000113 -0.000115 2 C -0.131850 0.278552 -0.052615 -0.032296 -0.001753 0.001328 3 H 0.162127 -0.023057 -0.011250 0.000118 0.000101 -0.003437 4 H -0.026466 0.002878 0.337337 -0.000032 0.000001 0.000000 5 H 0.002707 0.002628 -0.029120 -0.000032 0.000000 0.000001 6 H 0.002991 -0.028365 0.002638 0.000315 0.000334 0.000010 7 C 5.113829 0.348787 0.296884 -0.046549 0.000928 0.003228 8 N 0.348787 7.123813 -0.086308 0.198812 -0.032421 -0.022244 9 N 0.296884 -0.086308 7.018421 0.002379 -0.000048 0.000155 10 C -0.046549 0.198812 0.002379 5.332163 0.357728 0.289251 11 H 0.000928 -0.032421 -0.000048 0.357728 0.491838 -0.014479 12 H 0.003228 -0.022244 0.000155 0.289251 -0.014479 0.370137 13 H 0.000928 -0.032424 -0.000048 0.357743 -0.031037 -0.014475 14 Cl -0.074588 -0.001503 0.000826 -0.028905 0.000481 0.060664 13 14 1 C 0.000113 -0.000054 2 C -0.001752 -0.000183 3 H 0.000102 0.142041 4 H 0.000001 0.000110 5 H 0.000000 0.000000 6 H 0.000334 0.000002 7 C 0.000928 -0.074588 8 N -0.032424 -0.001503 9 N -0.000048 0.000826 10 C 0.357743 -0.028905 11 H -0.031037 0.000481 12 H -0.014475 0.060664 13 H 0.491818 0.000481 14 Cl 0.000481 17.651747 Mulliken charges: 1 1 C 0.044611 2 C 0.061404 3 H 0.355166 4 H 0.371798 5 H 0.253517 6 H 0.252873 7 C 0.460476 8 N -0.672172 9 N -0.729957 10 C -0.433001 11 H 0.228212 12 H 0.329977 13 H 0.228215 14 Cl -0.751118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298128 2 C 0.314277 7 C 0.815642 8 N -0.672172 9 N -0.358159 10 C 0.353403 14 Cl -0.751118 APT charges: 1 1 C -0.013124 2 C 0.014442 3 H 0.501884 4 H 0.314649 5 H 0.119264 6 H 0.121952 7 C 0.118998 8 N -0.290655 9 N -0.365493 10 C 0.162782 11 H 0.015405 12 H 0.228104 13 H 0.015413 14 Cl -0.943622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106140 2 C 0.136395 7 C 0.620882 8 N -0.290655 9 N -0.050844 10 C 0.421705 14 Cl -0.943622 Electronic spatial extent (au): = 1223.9420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.9568 Y= 0.3904 Z= 0.0007 Tot= 12.9626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9712 YY= -36.1820 ZZ= -52.0442 XY= 7.2243 XZ= 0.0023 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2387 YY= 15.5505 ZZ= -0.3117 XY= 7.2243 XZ= 0.0023 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121.6066 YYY= -10.1193 ZZZ= 0.0011 XYY= -19.3508 XXY= 4.9546 XXZ= -0.0015 XZZ= 0.4880 YZZ= 1.7236 YYZ= 0.0029 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.1200 YYYY= -286.1299 ZZZZ= -57.9097 XXXY= 55.6924 XXXZ= 0.0292 YYYX= 30.3450 YYYZ= -0.0073 ZZZX= -0.0016 ZZZY= -0.0008 XXYY= -233.4524 XXZZ= -227.0542 YYZZ= -68.0660 XXYZ= 0.0008 YYXZ= -0.0008 ZZXY= 1.6809 N-N= 3.385580519063D+02 E-N=-2.380400962004D+03 KE= 7.188353890892D+02 Exact polarizability: 84.255 1.111 62.602 0.002 -0.001 24.266 Approx polarizability: 110.719 1.705 95.568 0.005 -0.002 30.565 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 --- -1.4609 -0.0026 0.0020 0.0035 2.1056 3.9537 Low frequencies --- 54.7201 142.4209 216.3517 Diagonal vibrational polarizability: 45.9402302 18.3183306 51.2178880 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 -- 54.7130 142.4208 216.3516 Red. masses -- 4.3181 5.1149 1.3425 Frc consts -- 0.0076 0.0611 0.0370 IR Inten -- 4.0274 11.5619 2.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 -0.07 0.11 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 -0.24 0.12 0.05 0.00 0.00 0.00 0.05 3 1 0.00 0.00 0.43 -0.11 -0.30 0.00 0.00 0.00 0.05 4 1 0.00 0.00 0.23 -0.33 -0.06 0.00 0.00 0.00 -0.11 5 1 0.00 0.00 -0.41 -0.13 0.25 0.00 0.00 0.00 -0.13 6 1 0.00 0.00 -0.47 0.25 0.13 0.00 0.00 0.00 0.08 7 6 0.00 0.00 0.32 -0.07 -0.20 0.00 0.00 0.00 0.06 8 7 0.00 0.00 0.09 0.11 -0.14 0.00 0.00 0.00 0.11 9 7 0.00 0.00 0.15 -0.18 -0.06 0.00 0.00 0.00 -0.05 10 6 0.00 0.00 0.15 0.21 -0.22 0.00 0.00 0.00 -0.05 11 1 0.05 -0.07 0.21 0.25 -0.21 0.00 -0.32 0.39 -0.37 12 1 0.00 0.00 0.06 0.18 -0.30 0.00 0.00 0.00 0.40 13 1 -0.05 0.07 0.21 0.25 -0.21 0.00 0.32 -0.38 -0.37 14 17 0.00 0.00 -0.11 -0.04 0.19 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 217.9844 255.3651 384.5546 Red. masses -- 14.7262 1.8792 2.7487 Frc consts -- 0.4123 0.0722 0.2395 IR Inten -- 57.9971 5.6819 12.3503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.05 0.00 0.00 0.00 0.08 0.00 -0.10 0.00 2 6 -0.24 0.05 0.00 0.00 0.00 -0.09 -0.15 -0.03 0.00 3 1 -0.23 0.02 0.00 0.00 0.00 -0.08 -0.03 0.19 0.00 4 1 -0.33 0.02 0.00 0.00 0.00 0.17 0.19 0.03 0.00 5 1 -0.27 0.07 0.00 0.00 0.00 0.20 0.04 -0.21 0.00 6 1 -0.21 0.06 0.00 0.00 0.00 -0.13 -0.27 -0.11 0.00 7 6 -0.24 0.00 0.00 0.00 0.00 -0.08 -0.04 0.14 0.00 8 7 -0.23 0.00 0.00 0.00 0.00 -0.15 -0.11 0.10 0.00 9 7 -0.28 0.02 0.00 0.00 0.00 0.08 0.07 0.02 0.00 10 6 -0.11 -0.11 0.00 0.00 0.00 0.15 0.23 -0.13 0.00 11 1 -0.04 -0.07 -0.01 -0.46 0.08 0.00 0.45 -0.07 0.00 12 1 -0.13 -0.22 0.01 0.00 0.00 0.64 0.11 -0.46 0.00 13 1 -0.02 -0.10 -0.01 0.46 -0.08 0.00 0.45 -0.07 0.00 14 17 0.53 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 7 8 9 A A A Frequencies -- 650.2957 652.0864 669.0783 Red. masses -- 3.0223 4.8626 3.4959 Frc consts -- 0.7530 1.2182 0.9221 IR Inten -- 0.7180 5.2183 25.5941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.10 -0.14 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.23 -0.03 -0.13 0.00 0.00 0.00 0.11 3 1 0.00 0.00 0.10 -0.17 -0.23 0.00 0.00 0.00 0.61 4 1 0.00 0.00 -0.37 -0.08 -0.14 0.00 0.00 0.00 -0.20 5 1 0.00 0.00 0.63 -0.14 -0.06 0.00 0.00 0.00 0.23 6 1 0.00 0.00 -0.51 -0.14 -0.20 0.00 0.00 0.00 0.49 7 6 0.00 0.00 0.08 -0.10 -0.08 0.00 0.00 0.00 0.30 8 7 0.00 0.00 0.12 0.08 0.06 0.00 0.00 0.00 -0.27 9 7 0.00 0.00 -0.20 -0.13 -0.13 0.00 0.00 0.00 -0.17 10 6 0.00 0.00 0.01 0.26 0.41 0.00 0.00 0.00 -0.02 11 1 0.07 0.08 -0.03 0.16 0.34 0.02 -0.14 -0.14 0.05 12 1 0.00 0.00 -0.05 0.24 0.34 0.00 0.00 0.00 0.06 13 1 -0.07 -0.08 -0.03 0.16 0.34 -0.02 0.14 0.14 0.05 14 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 761.2635 777.8770 908.7443 Red. masses -- 1.1584 1.2855 1.3912 Frc consts -- 0.3955 0.4583 0.6769 IR Inten -- 172.9213 28.6530 1.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.13 2 6 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.13 3 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.03 4 1 0.00 0.00 0.97 0.00 0.00 -0.12 0.00 0.00 0.11 5 1 0.00 0.00 0.20 0.00 0.00 0.70 0.00 0.00 -0.66 6 1 0.00 0.00 0.04 0.00 0.00 0.68 0.00 0.00 0.71 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.01 9 7 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.03 0.02 -0.01 0.02 0.02 -0.01 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 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 -- 958.5029 1020.4653 1064.1007 Red. masses -- 5.4409 3.4900 2.4303 Frc consts -- 2.9452 2.1413 1.6213 IR Inten -- 8.7008 4.4287 96.3680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 -0.09 0.00 -0.08 -0.08 0.00 0.23 -0.08 0.00 2 6 -0.07 -0.19 0.00 0.31 -0.19 0.00 0.04 -0.05 0.00 3 1 0.23 -0.15 0.00 -0.27 0.05 0.00 -0.27 -0.44 0.00 4 1 0.03 0.38 0.00 0.42 0.02 0.00 -0.35 0.17 0.00 5 1 -0.18 -0.51 0.00 -0.30 0.43 0.00 0.37 -0.36 0.00 6 1 0.26 0.01 0.00 0.40 -0.16 0.00 -0.33 -0.28 0.00 7 6 0.21 0.03 0.00 -0.16 0.18 0.00 -0.09 0.00 0.00 8 7 0.15 -0.11 0.00 0.01 0.11 0.00 0.04 0.04 0.00 9 7 -0.02 0.36 0.00 -0.03 0.01 0.00 -0.13 0.17 0.00 10 6 0.04 -0.02 0.00 -0.07 -0.06 0.00 -0.02 -0.03 0.00 11 1 -0.08 -0.05 -0.01 0.07 -0.03 0.01 -0.06 -0.03 -0.01 12 1 0.10 0.15 0.00 -0.12 -0.19 0.00 -0.01 -0.02 0.00 13 1 -0.08 -0.05 0.01 0.07 -0.03 -0.01 -0.06 -0.03 0.01 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 -- 1095.5448 1113.6723 1124.4692 Red. masses -- 1.1990 1.4809 1.3306 Frc consts -- 0.8478 1.0822 0.9913 IR Inten -- 9.3583 35.0319 13.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.02 -0.09 0.00 0.06 0.03 0.00 3 1 0.00 0.00 0.96 0.28 0.17 0.00 0.01 -0.12 0.00 4 1 0.00 0.00 -0.10 -0.36 0.01 0.00 -0.11 0.01 0.00 5 1 0.00 0.00 0.05 -0.17 0.48 0.00 0.15 -0.40 0.00 6 1 0.00 0.00 0.01 -0.38 -0.34 0.00 0.48 0.28 0.00 7 6 0.00 0.00 -0.12 0.15 -0.04 0.00 0.02 -0.07 0.00 8 7 0.00 0.00 0.01 -0.04 0.03 0.00 -0.09 0.01 0.00 9 7 0.00 0.00 0.03 -0.05 0.02 0.00 0.00 0.02 0.00 10 6 0.00 0.00 0.03 -0.05 0.02 0.00 -0.06 0.07 0.00 11 1 0.07 0.12 -0.04 0.25 0.07 0.03 0.36 0.11 0.06 12 1 0.00 0.00 -0.07 -0.14 -0.22 0.00 -0.21 -0.35 0.00 13 1 -0.07 -0.12 -0.04 0.25 0.07 -0.03 0.36 0.11 -0.06 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 -- 1182.0161 1187.2511 1270.1810 Red. masses -- 1.4163 1.3114 4.4946 Frc consts -- 1.1659 1.0891 4.2724 IR Inten -- 84.0792 0.0350 7.5054 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 0.00 0.00 0.00 -0.10 -0.06 0.00 2 6 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.06 0.09 0.00 3 1 0.25 0.70 0.00 0.00 0.00 0.20 0.14 0.14 0.00 4 1 -0.41 -0.03 0.00 0.00 0.00 -0.03 -0.26 -0.20 0.00 5 1 0.10 -0.19 0.00 0.00 0.00 0.01 0.10 -0.59 0.00 6 1 0.29 0.13 0.00 0.00 0.00 0.02 -0.16 0.05 0.00 7 6 0.03 0.08 0.00 0.00 0.00 -0.03 0.08 0.09 0.00 8 7 -0.05 -0.03 0.00 0.00 0.00 0.09 0.32 0.23 0.00 9 7 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.12 -0.18 0.00 10 6 0.06 -0.01 0.00 0.00 0.00 -0.13 -0.17 -0.12 0.00 11 1 -0.17 -0.04 -0.02 -0.33 -0.54 0.16 0.29 0.03 0.00 12 1 0.12 0.17 0.00 0.00 0.00 0.29 -0.14 -0.03 0.00 13 1 -0.17 -0.04 0.02 0.33 0.54 0.16 0.29 0.03 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 -- 1321.2295 1376.2442 1442.4685 Red. masses -- 1.5994 2.4587 1.9784 Frc consts -- 1.6450 2.7438 2.4254 IR Inten -- 16.0479 14.3136 95.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 0.00 -0.09 -0.03 0.00 0.04 -0.14 0.00 2 6 -0.13 -0.02 0.00 0.11 0.04 0.00 0.02 0.13 0.00 3 1 -0.10 -0.47 0.00 0.01 -0.57 0.00 0.22 0.08 0.00 4 1 -0.19 -0.02 0.00 -0.31 -0.06 0.00 0.89 0.06 0.00 5 1 -0.17 0.53 0.00 -0.06 -0.15 0.00 -0.09 0.14 0.00 6 1 0.49 0.36 0.00 -0.03 -0.04 0.00 -0.10 0.08 0.00 7 6 0.08 0.11 0.00 0.13 -0.06 0.00 0.08 -0.08 0.00 8 7 0.02 0.00 0.00 -0.14 0.20 0.00 -0.03 0.02 0.00 9 7 -0.04 -0.02 0.00 0.03 -0.04 0.00 -0.16 0.03 0.00 10 6 0.00 0.00 0.00 0.08 -0.08 0.00 0.00 -0.02 0.00 11 1 -0.01 -0.01 0.01 -0.42 0.03 -0.16 0.02 0.06 -0.04 12 1 0.00 -0.03 0.00 0.13 0.08 0.00 0.02 0.08 0.00 13 1 -0.01 -0.01 -0.01 -0.42 0.03 0.16 0.02 0.06 0.04 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 -- 1470.8200 1541.1653 1567.4747 Red. masses -- 1.9318 1.5334 1.1621 Frc consts -- 2.4622 2.1459 1.6822 IR Inten -- 1.6553 16.4183 11.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.01 0.10 0.00 -0.02 -0.04 0.00 2 6 0.06 0.05 0.00 0.02 -0.04 0.00 0.05 0.05 0.00 3 1 -0.06 -0.33 0.00 -0.06 -0.23 0.00 -0.05 -0.15 0.00 4 1 0.16 -0.07 0.00 0.16 -0.04 0.00 -0.13 -0.01 0.00 5 1 0.09 -0.25 0.00 0.14 -0.19 0.00 -0.06 0.01 0.00 6 1 -0.27 -0.15 0.00 -0.02 -0.09 0.00 -0.10 -0.04 0.00 7 6 0.10 0.17 0.00 0.05 0.11 0.00 0.01 0.03 0.00 8 7 -0.02 -0.10 0.00 -0.05 -0.09 0.00 -0.05 -0.03 0.00 9 7 -0.07 -0.07 0.00 -0.05 -0.05 0.00 0.02 0.00 0.00 10 6 0.03 0.10 0.00 -0.01 -0.07 0.00 -0.04 -0.01 0.00 11 1 -0.14 -0.33 0.23 0.15 0.49 -0.31 0.33 -0.23 0.21 12 1 -0.17 -0.46 0.00 0.11 0.27 0.00 0.22 0.68 0.00 13 1 -0.14 -0.33 -0.23 0.15 0.49 0.31 0.33 -0.23 -0.21 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 -- 1572.9759 1601.9978 2650.1728 Red. masses -- 1.0450 2.4322 1.1449 Frc consts -- 1.5234 3.6777 4.7378 IR Inten -- 22.2454 48.2046 1138.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.20 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 -0.20 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.11 -0.02 0.00 0.93 -0.33 0.00 4 1 0.00 0.00 0.00 0.47 -0.02 0.00 -0.02 0.01 0.00 5 1 0.00 0.00 0.00 0.27 -0.19 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.36 0.03 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.05 -0.06 0.00 -0.10 0.03 0.00 8 7 0.00 0.00 -0.01 -0.04 0.13 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 0.00 -0.09 -0.03 0.00 0.01 0.00 0.00 10 6 0.00 0.00 -0.06 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.45 0.01 0.06 0.01 -0.34 0.21 0.00 0.00 0.00 12 1 0.00 0.00 0.76 0.11 0.27 0.00 -0.08 0.02 0.00 13 1 -0.45 -0.01 0.06 0.01 -0.34 -0.21 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 31 32 33 A A A Frequencies -- 2972.4710 3118.4971 3159.6870 Red. masses -- 1.0579 1.0767 1.1058 Frc consts -- 5.5072 6.1690 6.5044 IR Inten -- 257.0602 22.0603 10.0309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 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 -0.07 0.01 0.00 -0.04 0.07 0.00 0.00 0.00 -0.09 11 1 -0.04 0.13 0.20 0.11 -0.35 -0.56 -0.13 0.39 0.58 12 1 0.88 -0.32 0.00 0.28 -0.10 0.00 0.00 0.00 -0.03 13 1 -0.04 0.13 -0.20 0.11 -0.35 0.57 0.13 -0.38 0.57 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 -- 3320.3145 3341.7719 3588.9894 Red. masses -- 1.0922 1.1093 1.0819 Frc consts -- 7.0943 7.2988 8.2105 IR Inten -- 6.5197 3.2164 137.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 2 6 0.03 -0.05 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 1.00 0.00 5 1 0.64 0.27 0.00 0.66 0.28 0.00 0.02 0.01 0.00 6 1 -0.37 0.61 0.00 0.36 -0.59 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 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 -0.08 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 426.427021647.831902062.65197 X 0.99991 0.01311 0.00000 Y -0.01311 0.99991 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20312 0.05256 0.04199 Rotational constants (GHZ): 4.23224 1.09522 0.87496 Zero-point vibrational energy 297590.3 (Joules/Mol) 71.12580 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.72 204.91 311.28 313.63 367.41 (Kelvin) 553.29 935.63 938.21 962.65 1095.29 1119.19 1307.48 1379.07 1468.22 1531.00 1576.24 1602.33 1617.86 1700.66 1708.19 1827.51 1900.95 1980.11 2075.39 2116.18 2217.39 2255.25 2263.16 2304.92 3813.01 4276.72 4486.82 4546.08 4777.19 4808.06 5163.76 Zero-point correction= 0.113346 (Hartree/Particle) Thermal correction to Energy= 0.120425 Thermal correction to Enthalpy= 0.121369 Thermal correction to Gibbs Free Energy= 0.080780 Sum of electronic and zero-point Energies= -722.565461 Sum of electronic and thermal Energies= -722.558382 Sum of electronic and thermal Enthalpies= -722.557438 Sum of electronic and thermal Free Energies= -722.598026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.568 24.529 85.426 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.762 Vibrational 73.790 18.567 16.451 Vibration 1 0.596 1.976 4.639 Vibration 2 0.616 1.911 2.771 Vibration 3 0.645 1.816 1.989 Vibration 4 0.646 1.814 1.976 Vibration 5 0.666 1.754 1.693 Vibration 6 0.753 1.503 1.021 Q Log10(Q) Ln(Q) Total Bot 0.697666D-37 -37.156353 -85.555664 Total V=0 0.953280D+15 14.979220 34.490929 Vib (Bot) 0.321195D-50 -50.493231 -116.264962 Vib (Bot) 1 0.377651D+01 0.577090 1.328799 Vib (Bot) 2 0.142677D+01 0.154354 0.355413 Vib (Bot) 3 0.915657D+00 -0.038267 -0.088114 Vib (Bot) 4 0.908184D+00 -0.041826 -0.096309 Vib (Bot) 5 0.762324D+00 -0.117860 -0.271384 Vib (Bot) 6 0.468665D+00 -0.329137 -0.757866 Vib (V=0) 0.438876D+02 1.642342 3.781631 Vib (V=0) 1 0.430946D+01 0.634423 1.460813 Vib (V=0) 2 0.201184D+01 0.303594 0.699052 Vib (V=0) 3 0.154328D+01 0.188444 0.433908 Vib (V=0) 4 0.153672D+01 0.186596 0.429653 Vib (V=0) 5 0.141167D+01 0.149732 0.344772 Vib (V=0) 6 0.118531D+01 0.073831 0.170003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.430960D+06 5.634437 12.973772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016213 0.000025591 -0.000030782 2 6 0.000000860 -0.000034371 0.000021592 3 1 0.000103958 -0.000053897 -0.000034429 4 1 0.000030030 0.000034201 -0.000008179 5 1 -0.000012287 -0.000007099 0.000001123 6 1 -0.000010611 0.000010957 0.000006038 7 6 0.000019606 0.000049214 0.000010009 8 7 -0.000098427 -0.000032819 0.000008776 9 7 -0.000055964 -0.000039979 0.000030008 10 6 0.000010254 0.000048025 -0.000000451 11 1 0.000003569 -0.000002272 -0.000000914 12 1 0.000012057 -0.000008718 0.000007215 13 1 -0.000012420 -0.000003428 -0.000009855 14 17 -0.000006837 0.000014595 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103958 RMS 0.000032230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109169 RMS 0.000021112 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 --- 0.00130 0.00928 0.01064 0.01305 0.01606 Eigenvalues --- 0.02162 0.02178 0.02977 0.05143 0.05940 Eigenvalues --- 0.06222 0.07001 0.07529 0.10138 0.10709 Eigenvalues --- 0.11937 0.13075 0.13567 0.18918 0.21423 Eigenvalues --- 0.22286 0.23742 0.26439 0.30306 0.31686 Eigenvalues --- 0.34125 0.34607 0.35205 0.36196 0.38818 Eigenvalues --- 0.39008 0.42853 0.44755 0.45940 0.53017 Eigenvalues --- 0.58833 Angle between quadratic step and forces= 59.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029833 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57455 -0.00002 0.00000 -0.00005 -0.00005 2.57450 R2 2.02894 0.00000 0.00000 0.00000 0.00000 2.02893 R3 2.64961 0.00000 0.00000 0.00005 0.00005 2.64966 R4 2.02935 -0.00001 0.00000 -0.00002 -0.00002 2.02933 R5 2.64835 0.00001 0.00000 0.00007 0.00007 2.64842 R6 2.11892 -0.00011 0.00000 -0.00061 -0.00061 2.11831 R7 3.81768 0.00002 0.00000 0.00152 0.00152 3.81919 R8 1.91538 -0.00005 0.00000 -0.00010 -0.00010 1.91528 R9 2.54568 -0.00007 0.00000 -0.00021 -0.00021 2.54547 R10 2.55498 -0.00001 0.00000 -0.00004 -0.00004 2.55494 R11 2.81799 0.00003 0.00000 0.00015 0.00015 2.81814 R12 2.06319 0.00000 0.00000 -0.00001 -0.00001 2.06319 R13 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 R14 2.06324 -0.00002 0.00000 -0.00005 -0.00005 2.06319 A1 2.28265 0.00002 0.00000 0.00015 0.00015 2.28279 A2 1.85256 -0.00001 0.00000 -0.00001 -0.00001 1.85255 A3 2.14798 -0.00001 0.00000 -0.00014 -0.00014 2.14784 A4 2.27888 0.00001 0.00000 0.00014 0.00014 2.27902 A5 1.86877 0.00001 0.00000 0.00003 0.00003 1.86880 A6 2.13554 -0.00002 0.00000 -0.00017 -0.00017 2.13537 A7 2.12383 -0.00003 0.00000 0.00007 0.00007 2.12390 A8 2.29934 -0.00001 0.00000 -0.00022 -0.00022 2.29912 A9 1.86001 0.00004 0.00000 0.00015 0.00015 1.86016 A10 1.91827 -0.00002 0.00000 -0.00008 -0.00008 1.91819 A11 2.21459 -0.00001 0.00000 -0.00014 -0.00014 2.21445 A12 2.15032 0.00002 0.00000 0.00022 0.00022 2.15054 A13 2.19410 0.00000 0.00000 -0.00001 -0.00001 2.19409 A14 1.92516 -0.00002 0.00000 -0.00009 -0.00009 1.92507 A15 2.16392 0.00002 0.00000 0.00010 0.00010 2.16402 A16 1.90113 0.00000 0.00000 -0.00008 -0.00008 1.90106 A17 1.85901 -0.00001 0.00000 -0.00009 -0.00009 1.85891 A18 1.90108 0.00001 0.00000 -0.00002 -0.00002 1.90106 A19 1.93466 0.00001 0.00000 0.00009 0.00009 1.93475 A20 1.93129 0.00000 0.00000 0.00005 0.00005 1.93134 A21 1.93471 0.00000 0.00000 0.00004 0.00004 1.93475 A22 2.69655 -0.00002 0.00000 -0.00062 -0.00062 2.69593 A23 3.26831 0.00001 0.00000 0.00017 0.00017 3.26849 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D3 -3.14144 -0.00001 0.00000 -0.00015 -0.00015 -3.14159 D4 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D5 3.14145 0.00000 0.00000 0.00015 0.00015 3.14159 D6 -0.00013 0.00001 0.00000 0.00013 0.00013 0.00000 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D9 -0.00015 0.00001 0.00000 0.00015 0.00015 0.00000 D10 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D11 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D12 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D13 3.14127 0.00000 0.00000 0.00033 0.00033 -3.14159 D14 -0.00038 0.00001 0.00000 0.00039 0.00039 0.00000 D15 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 -3.14110 -0.00001 0.00000 -0.00049 -0.00049 3.14159 D18 0.00051 -0.00001 0.00000 -0.00051 -0.00051 0.00000 D19 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D20 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D21 1.05403 0.00000 0.00000 -0.00002 -0.00002 1.05401 D22 -3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D23 -1.05400 0.00000 0.00000 -0.00002 -0.00002 -1.05402 D24 -2.08749 0.00000 0.00000 -0.00009 -0.00009 -2.08758 D25 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D26 2.08766 0.00000 0.00000 -0.00009 -0.00009 2.08757 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.831597D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4021 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4014 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1213 -DE/DX = -0.0001 ! ! R7 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0136 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3471 -DE/DX = -0.0001 ! ! R10 R(7,9) 1.352 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4912 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1016 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.786 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.144 -DE/DX = 0.0 ! ! A3 A(5,1,9) 123.07 -DE/DX = 0.0 ! ! A4 A(1,2,6) 130.5702 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.0726 -DE/DX = 0.0 ! ! A6 A(6,2,8) 122.3572 -DE/DX = 0.0 ! ! A7 A(3,7,8) 121.6867 -DE/DX = 0.0 ! ! A8 A(3,7,9) 131.7427 -DE/DX = 0.0 ! ! A9 A(8,7,9) 106.5707 -DE/DX = 0.0 ! ! A10 A(2,8,7) 109.9089 -DE/DX = 0.0 ! ! A11 A(2,8,10) 126.8867 -DE/DX = 0.0 ! ! A12 A(7,8,10) 123.2043 -DE/DX = 0.0 ! ! A13 A(1,9,4) 125.7125 -DE/DX = 0.0 ! ! A14 A(1,9,7) 110.3038 -DE/DX = 0.0 ! ! A15 A(4,9,7) 123.9837 -DE/DX = 0.0 ! ! A16 A(8,10,11) 108.927 -DE/DX = 0.0 ! ! A17 A(8,10,12) 106.5132 -DE/DX = 0.0 ! ! A18 A(8,10,13) 108.9236 -DE/DX = 0.0 ! ! A19 A(11,10,12) 110.8476 -DE/DX = 0.0 ! ! A20 A(11,10,13) 110.6548 -DE/DX = 0.0 ! ! A21 A(12,10,13) 110.8507 -DE/DX = 0.0 ! ! A22 L(7,3,14,11,-1) 154.5011 -DE/DX = 0.0 ! ! A23 L(7,3,14,11,-2) 187.2606 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0031 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.004 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) -179.9912 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0097 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) 179.9916 -DE/DX = 0.0 ! ! D6 D(2,1,9,7) -0.0076 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) -0.0033 -DE/DX = 0.0 ! ! D8 D(5,1,9,7) 179.9976 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) -0.0089 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) -180.0054 -DE/DX = 0.0 ! ! D11 D(6,2,8,7) 179.992 -DE/DX = 0.0 ! ! D12 D(6,2,8,10) -0.0046 -DE/DX = 0.0 ! ! D13 D(3,7,8,2) -180.0187 -DE/DX = 0.0 ! ! D14 D(3,7,8,10) -0.022 -DE/DX = 0.0 ! ! D15 D(9,7,8,2) 0.0041 -DE/DX = 0.0 ! ! D16 D(9,7,8,10) 180.0008 -DE/DX = 0.0 ! ! D17 D(3,7,9,1) 180.0282 -DE/DX = 0.0 ! ! D18 D(3,7,9,4) 0.029 -DE/DX = 0.0 ! ! D19 D(8,7,9,1) 0.0021 -DE/DX = 0.0 ! ! D20 D(8,7,9,4) -179.997 -DE/DX = 0.0 ! ! D21 D(2,8,10,11) 60.3917 -DE/DX = 0.0 ! ! D22 D(2,8,10,12) 180.0 -DE/DX = 0.0 ! ! D23 D(2,8,10,13) -60.3898 -DE/DX = 0.0 ! ! D24 D(7,8,10,11) -119.6045 -DE/DX = 0.0 ! ! D25 D(7,8,10,12) 0.0039 -DE/DX = 0.0 ! ! D26 D(7,8,10,13) 119.6141 -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 0.509989D+01 0.129626D+02 0.432387D+02 x 0.431310D+01 0.109628D+02 0.365680D+02 y -0.264214D+01 -0.671564D+01 -0.224010D+02 z -0.652069D+00 -0.165739D+01 -0.552847D+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 0.570408D+02 0.845257D+01 0.940476D+01 aniso 0.526523D+02 0.780227D+01 0.868119D+01 xx 0.743149D+02 0.110123D+02 0.122529D+02 yx -0.118012D+02 -0.174875D+01 -0.194575D+01 yy 0.689221D+02 0.102132D+02 0.113637D+02 zx -0.108447D+02 -0.160702D+01 -0.178806D+01 zy -0.473411D+01 -0.701523D+00 -0.780549D+00 zz 0.278853D+02 0.413218D+01 0.459767D+01 ---------------------------------------------------------------------- Dipole orientation: 6 3.24570620 5.44408140 25.80894552 6 3.91887305 3.06528403 25.09027831 1 3.17132650 5.70287948 19.45879116 1 2.33761160 8.64785679 23.45840486 1 3.01632982 6.25617441 27.65406858 1 4.38146528 1.43184262 26.20208760 6 3.28047819 5.31681852 21.53938786 7 3.92924678 3.02673847 22.44223405 7 2.85871080 6.80814537 23.57064406 6 4.54985853 0.83372737 20.78493626 1 3.21926779 -0.69493944 21.17155143 1 4.36007771 1.50256353 18.82272306 1 6.48453275 0.22964443 21.17102257 17 3.45006847 4.71934990 15.78052629 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.509989D+01 0.129626D+02 0.432387D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.509989D+01 0.129626D+02 0.432387D+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 0.570408D+02 0.845257D+01 0.940476D+01 aniso 0.526523D+02 0.780227D+01 0.868119D+01 xx 0.271166D+02 0.401827D+01 0.447093D+01 yx -0.100701D+02 -0.149224D+01 -0.166034D+01 yy 0.598378D+02 0.886704D+01 0.986591D+01 zx -0.474591D+00 -0.703271D-01 -0.782495D-01 zy 0.169593D+01 0.251311D+00 0.279621D+00 zz 0.841680D+02 0.124724D+02 0.138774D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-13-S|Freq|RB3LYP|3-21G|C4H7Cl1N2|RUTHOM|15-May-2026|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||Io n-pair interaction C||0,1|C,11.0596542413,-8.6037052067,1.1988545032|C ,11.3573626928,-7.3090538246,0.8965894295|H,8.1501194516,-6.9824320963 ,1.6661705881|H,9.1732853249,-9.4378836339,1.8298153634|H,11.674065497 1,-9.4841807441,1.1939972926|H,12.2802868045,-6.8600859656,0.580576378 2|C,9.1817599151,-7.3747206701,1.4684060249|N,10.1821953871,-6.5654048 793,1.0698320217|N,9.7025944417,-8.6196741984,1.5510677323|C,10.011464 1887,-5.099145263,0.8584886875|H,10.241152172,-4.862244422,-0.18225003 21|H,8.9590643619,-4.8699152013,1.0896828917|H,10.6829732959,-4.563679 445,1.5325935623|Cl,6.7601079054,-5.5201132697,1.7701515367||Version=E M64W-G16RevC.01|State=1-A|HF=-722.6788067|RMSD=3.160e-009|RMSF=3.223e- 005|ZeroPoint=0.1133462|Thermal=0.1204246|ETot=-722.5583821|HTot=-722. 5574379|GTot=-722.5980264|Dipole=4.3130994,-2.6421357,-0.6520691|Dipol eDeriv=0.0446942,0.2005801,-0.0665832,0.0220466,-0.0255776,-0.0148885, -0.0355237,-0.0607684,-0.0584897,0.038318,-0.1482366,-0.0013195,0.0469 328,0.06549,-0.0351694,-0.0353117,0.0151016,-0.0604809,0.8688972,-0.53 51281,-0.0883126,-0.5148663,0.4628089,0.0809919,-0.0918396,0.0862694,0 .1739466,0.2482501,0.0694528,0.0206128,0.0379722,0.3255631,-0.001114,0 .0261256,-0.0092636,0.3701352,0.0833955,0.022214,0.0265524,0.0223334,0 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MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 3 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 14:18:01 2026.