Entering Link 1 = C:\G16W\l1.exe PID= 15876. 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 01-May-2026 ****************************************** %mem=2GB %chk=D:\CJC_HMim-Cl_optfreqB.chk ---------------------------------------------- # opt=tight freq b3lyp/3-21g geom=connectivity ---------------------------------------------- 1/7=10,18=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; 1/7=10,18=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; 1/7=10,18=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; -------------------- CJC_HMim-Cl_optfreqB -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.92175 2.31982 -2.36725 C 4.86773 3.08349 -2.13719 H 6.52333 3.20377 -2.43069 H 4.8846 4.15236 -2.07007 N 3.60482 2.27595 -1.93689 H 2.80738 2.85371 -1.76283 C 4.0262 0.84741 -2.36725 H 3.46559 0.0513 -2.37203 N 5.57652 0.84741 -2.36725 C 6.74874 -0.00189 -2.62311 H 6.4578 -1.03101 -2.58914 H 7.14872 0.22397 -3.5895 H 7.49296 0.18318 -1.87693 Cl 8.35811 1.97422 -2.83692 Add virtual bond connecting atoms Cl14 and H3 Dist= 4.24D+00. Add virtual bond connecting atoms Cl14 and H12 Dist= 4.26D+00. Add virtual bond connecting atoms Cl14 and H13 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3218 estimate D2E/DX2 ! ! R2 R(1,3) 1.0711 estimate D2E/DX2 ! ! R3 R(1,9) 1.5123 estimate D2E/DX2 ! ! R4 R(2,4) 1.0711 estimate D2E/DX2 ! ! R5 R(2,5) 1.5123 estimate D2E/DX2 ! ! R6 R(3,14) 2.2457 estimate D2E/DX2 ! ! R7 R(5,6) 1.0 estimate D2E/DX2 ! ! R8 R(5,7) 1.5503 estimate D2E/DX2 ! ! R9 R(7,8) 0.9737 estimate D2E/DX2 ! ! R10 R(7,9) 1.5503 estimate D2E/DX2 ! ! R11 R(9,10) 1.47 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(10,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 2.2566 estimate D2E/DX2 ! ! R16 R(13,14) 2.2086 estimate D2E/DX2 ! ! A1 A(2,1,3) 88.933 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.3625 estimate D2E/DX2 ! ! A3 A(3,1,9) 158.6982 estimate D2E/DX2 ! ! A4 A(1,2,4) 125.0923 estimate D2E/DX2 ! ! A5 A(1,2,5) 112.3625 estimate D2E/DX2 ! ! A6 A(4,2,5) 122.5274 estimate D2E/DX2 ! ! A7 A(1,3,14) 91.0168 estimate D2E/DX2 ! ! A8 A(2,5,6) 112.3625 estimate D2E/DX2 ! ! A9 A(2,5,7) 103.1958 estimate D2E/DX2 ! ! A10 A(6,5,7) 142.8858 estimate D2E/DX2 ! ! A11 A(5,7,8) 126.7456 estimate D2E/DX2 ! ! A12 A(5,7,9) 105.7715 estimate D2E/DX2 ! ! A13 A(8,7,9) 125.1519 estimate D2E/DX2 ! ! A14 A(1,9,7) 103.1958 estimate D2E/DX2 ! ! A15 A(1,9,10) 112.3625 estimate D2E/DX2 ! ! A16 A(7,9,10) 142.8858 estimate D2E/DX2 ! ! A17 A(9,10,11) 109.4712 estimate D2E/DX2 ! ! A18 A(9,10,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,10,13) 109.4712 estimate D2E/DX2 ! ! A20 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A21 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A23 A(10,12,14) 93.6034 estimate D2E/DX2 ! ! A24 A(10,13,14) 96.2919 estimate D2E/DX2 ! ! A25 A(3,14,12) 92.7004 estimate D2E/DX2 ! ! A26 A(3,14,13) 92.598 estimate D2E/DX2 ! ! A27 A(12,14,13) 46.0568 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.9771 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.4679 estimate D2E/DX2 ! ! D3 D(9,1,2,4) 178.4908 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,14) -179.7269 estimate D2E/DX2 ! ! D6 D(9,1,3,14) 1.6278 estimate D2E/DX2 ! ! D7 D(2,1,9,7) 10.8483 estimate D2E/DX2 ! ! D8 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,9,7) -170.6163 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -1.4646 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -10.8483 estimate D2E/DX2 ! ! D13 D(4,2,5,6) 1.4647 estimate D2E/DX2 ! ! D14 D(4,2,5,7) 170.6164 estimate D2E/DX2 ! ! D15 D(1,3,14,12) 22.5826 estimate D2E/DX2 ! ! D16 D(1,3,14,13) -23.5263 estimate D2E/DX2 ! ! D17 D(2,5,7,8) 180.0 estimate D2E/DX2 ! ! D18 D(2,5,7,9) 16.7654 estimate D2E/DX2 ! ! D19 D(6,5,7,8) -16.7654 estimate D2E/DX2 ! ! D20 D(6,5,7,9) 180.0 estimate D2E/DX2 ! ! D21 D(5,7,9,1) -16.7654 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(8,7,9,1) 179.6556 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 16.421 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 178.6216 estimate D2E/DX2 ! ! D26 D(1,9,10,12) -61.3784 estimate D2E/DX2 ! ! D27 D(1,9,10,13) 58.6216 estimate D2E/DX2 ! ! D28 D(7,9,10,11) -19.0569 estimate D2E/DX2 ! ! D29 D(7,9,10,12) 100.9431 estimate D2E/DX2 ! ! D30 D(7,9,10,13) -139.0569 estimate D2E/DX2 ! ! D31 D(9,10,12,14) 83.9153 estimate D2E/DX2 ! ! D32 D(11,10,12,14) -156.0847 estimate D2E/DX2 ! ! D33 D(13,10,12,14) -36.0847 estimate D2E/DX2 ! ! D34 D(9,10,13,14) -82.8258 estimate D2E/DX2 ! ! D35 D(11,10,13,14) 157.1742 estimate D2E/DX2 ! ! D36 D(12,10,13,14) 37.1742 estimate D2E/DX2 ! ! D37 D(10,12,14,3) -69.0669 estimate D2E/DX2 ! ! D38 D(10,12,14,13) 21.9397 estimate D2E/DX2 ! ! D39 D(10,13,14,3) 69.2137 estimate D2E/DX2 ! ! D40 D(10,13,14,12) -22.0337 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= 93 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.921752 2.319823 -2.367245 2 6 0 4.867727 3.083486 -2.137185 3 1 0 6.523330 3.203768 -2.430688 4 1 0 4.884600 4.152360 -2.070071 5 7 0 3.604817 2.275952 -1.936885 6 1 0 2.807383 2.853709 -1.762831 7 6 0 4.026197 0.847415 -2.367245 8 1 0 3.465593 0.051304 -2.372031 9 7 0 5.576516 0.847415 -2.367245 10 6 0 6.748744 -0.001889 -2.623106 11 1 0 6.457803 -1.031015 -2.589135 12 1 0 7.148718 0.223969 -3.589496 13 1 0 7.492965 0.183178 -1.876925 14 17 0 8.358113 1.974223 -2.836923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321771 0.000000 3 H 1.071112 1.685714 0.000000 4 H 2.126544 1.071112 1.927513 0.000000 5 N 2.356973 1.512340 3.102000 2.275190 0.000000 6 H 3.217087 2.106646 3.791680 2.468951 1.000000 7 C 2.400232 2.400232 3.433962 3.427511 1.550319 8 H 3.343489 3.348919 4.392178 4.350105 2.271077 9 N 1.512340 2.356973 2.540252 3.389649 2.472554 10 C 2.477847 3.646077 3.219328 4.586792 3.942554 11 H 3.400691 4.434153 4.238252 5.441669 4.415992 12 H 2.718813 3.935602 3.257782 4.781959 4.415992 13 H 2.697105 3.920637 3.220374 4.753449 4.415993 14 Cl 2.505173 3.728658 2.245715 4.171047 4.847157 6 7 8 9 10 6 H 0.000000 7 C 2.424055 0.000000 8 H 2.942421 0.973700 0.000000 9 N 3.472554 1.550319 2.256061 0.000000 10 C 4.942554 2.863397 3.293167 1.470000 0.000000 11 H 5.394389 3.080656 3.189337 2.086720 1.070000 12 H 5.394389 3.410677 3.882968 2.086720 1.070000 13 H 5.394389 3.563721 4.059833 2.086720 1.070000 14 Cl 5.721693 4.500644 5.277357 3.037693 2.557500 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 3.564271 2.256633 2.208601 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 0.186631 -0.655343 0.012816 2 6 0 1.324369 -1.328120 0.012146 3 1 0 -0.341024 -1.586814 -0.022151 4 1 0 1.408367 -2.395842 -0.001832 5 7 0 2.530933 -0.418191 0.070488 6 1 0 3.391702 -0.927187 0.069981 7 6 0 1.926007 0.987909 -0.175350 8 1 0 2.409445 1.832496 -0.207798 9 7 0 0.402637 0.840331 0.071741 10 6 0 -0.862693 1.588556 0.072486 11 1 0 -0.657310 2.636539 0.139193 12 1 0 -1.396951 1.386694 -0.832345 13 1 0 -1.454840 1.287062 0.911154 14 17 0 -2.314133 -0.514467 -0.034376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943489 1.3283864 1.0292641 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 346.3698895779 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= 7.61D-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. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.453740578 A.U. after 21 cycles NFock= 21 Conv=0.62D-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 -- -100.64271 -14.39075 -14.37587 -10.29492 -10.19762 Alpha occ. eigenvalues -- -10.18679 -10.15340 -9.20961 -6.97635 -6.97583 Alpha occ. eigenvalues -- -6.97462 -1.00692 -0.93054 -0.81253 -0.76349 Alpha occ. eigenvalues -- -0.68092 -0.64752 -0.61129 -0.59243 -0.52378 Alpha occ. eigenvalues -- -0.50689 -0.47556 -0.47105 -0.41495 -0.40507 Alpha occ. eigenvalues -- -0.39174 -0.31372 -0.28897 -0.18273 -0.17072 Alpha occ. eigenvalues -- -0.16414 Alpha virt. eigenvalues -- -0.10286 0.00635 0.01562 0.04925 0.06795 Alpha virt. eigenvalues -- 0.09453 0.14038 0.16404 0.17856 0.19340 Alpha virt. eigenvalues -- 0.20015 0.22541 0.26478 0.30660 0.39532 Alpha virt. eigenvalues -- 0.57603 0.61423 0.64580 0.64933 0.70090 Alpha virt. eigenvalues -- 0.71047 0.73145 0.73480 0.75248 0.76906 Alpha virt. eigenvalues -- 0.81647 0.83605 0.84098 0.91687 0.95833 Alpha virt. eigenvalues -- 0.97580 0.97864 1.02202 1.03425 1.05644 Alpha virt. eigenvalues -- 1.06722 1.07185 1.13556 1.17691 1.28516 Alpha virt. eigenvalues -- 1.32012 1.39436 1.46061 1.55946 1.68323 Alpha virt. eigenvalues -- 1.75009 1.79815 1.84898 2.45119 2.67692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161823 0.365063 0.381344 -0.053113 -0.046018 0.002711 2 C 0.365063 5.434985 -0.114535 0.397911 0.186521 -0.025758 3 H 0.381344 -0.114535 0.456848 -0.009973 0.005614 -0.000239 4 H -0.053113 0.397911 -0.009973 0.441549 -0.029593 0.000763 5 N -0.046018 0.186521 0.005614 -0.029593 6.832826 0.314469 6 H 0.002711 -0.025758 -0.000239 0.000763 0.314469 0.356564 7 C -0.099987 -0.098581 0.001677 0.001440 0.367747 -0.010020 8 H 0.002115 0.001932 -0.000011 -0.000024 -0.023658 -0.000166 9 N 0.271059 -0.091713 0.001401 0.001774 -0.035590 0.000910 10 C -0.072231 0.006695 -0.001552 -0.000017 0.000385 -0.000002 11 H 0.005619 -0.000096 -0.000096 0.000001 0.000005 0.000000 12 H -0.004920 -0.000179 0.000488 -0.000003 -0.000001 0.000000 13 H -0.005004 -0.000100 0.000316 -0.000002 0.000001 0.000000 14 Cl -0.001320 0.013910 -0.044635 0.000809 -0.000229 0.000007 7 8 9 10 11 12 1 C -0.099987 0.002115 0.271059 -0.072231 0.005619 -0.004920 2 C -0.098581 0.001932 -0.091713 0.006695 -0.000096 -0.000179 3 H 0.001677 -0.000011 0.001401 -0.001552 -0.000096 0.000488 4 H 0.001440 -0.000024 0.001774 -0.000017 0.000001 -0.000003 5 N 0.367747 -0.023658 -0.035590 0.000385 0.000005 -0.000001 6 H -0.010020 -0.000166 0.000910 -0.000002 0.000000 0.000000 7 C 4.895242 0.367219 0.380889 -0.012318 -0.001800 0.000143 8 H 0.367219 0.403420 -0.023958 0.000383 0.000249 -0.000031 9 N 0.380889 -0.023958 6.962166 0.185926 -0.030370 -0.028204 10 C -0.012318 0.000383 0.185926 5.372041 0.303245 0.366752 11 H -0.001800 0.000249 -0.030370 0.303245 0.580177 -0.030031 12 H 0.000143 -0.000031 -0.028204 0.366752 -0.030031 0.433709 13 H 0.001031 -0.000016 -0.023757 0.360283 -0.027436 -0.028712 14 Cl 0.000118 -0.000012 -0.039500 -0.095467 0.011097 -0.005050 13 14 1 C -0.005004 -0.001320 2 C -0.000100 0.013910 3 H 0.000316 -0.044635 4 H -0.000002 0.000809 5 N 0.000001 -0.000229 6 H 0.000000 0.000007 7 C 0.001031 0.000118 8 H -0.000016 -0.000012 9 N -0.023757 -0.039500 10 C 0.360283 -0.095467 11 H -0.027436 0.011097 12 H -0.028712 -0.005050 13 H 0.418532 0.000885 14 Cl 0.000885 17.860359 Mulliken charges: 1 1 C 0.092860 2 C -0.076056 3 H 0.323354 4 H 0.248477 5 N -0.572479 6 H 0.360761 7 C 0.207200 8 H 0.272557 9 N -0.531034 10 C -0.414124 11 H 0.189436 12 H 0.296039 13 H 0.303980 14 Cl -0.700972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.416214 2 C 0.172421 5 N -0.211718 7 C 0.479757 9 N -0.531034 10 C 0.375331 14 Cl -0.700972 Electronic spatial extent (au): = 1064.6414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2495 Y= 1.8894 Z= -0.0900 Tot= 11.4074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3596 YY= -39.5559 ZZ= -52.2908 XY= -7.8951 XZ= -0.9619 YZ= -0.3876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2909 YY= 8.5129 ZZ= -4.2220 XY= -7.8951 XZ= -0.9619 YZ= -0.3876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.1848 YYY= -2.1466 ZZZ= 0.4700 XYY= 17.9332 XXY= 7.4908 XXZ= 0.2113 XZZ= -2.3975 YZZ= 2.0899 YYZ= -0.4961 XYZ= -1.3694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.3396 YYYY= -313.3458 ZZZZ= -59.6578 XXXY= -65.4317 XXXZ= -2.4325 YYYX= -14.0077 YYYZ= -0.8655 ZZZX= 0.2970 ZZZY= 0.1645 XXYY= -187.8740 XXZZ= -181.5971 YYZZ= -73.9088 XXYZ= -3.4944 YYXZ= -1.4311 ZZXY= -3.0175 N-N= 3.463698895779D+02 E-N=-2.396453662207D+03 KE= 7.184289737933D+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 -0.042540991 0.003895818 0.013416129 2 6 -0.104192927 -0.050618887 0.024536945 3 1 0.064762254 -0.028549922 -0.012040483 4 1 -0.010223666 0.004828139 0.003477948 5 7 0.111296322 -0.047808262 -0.050961299 6 1 -0.032681857 -0.017075456 -0.002032939 7 6 0.124134470 0.159844469 0.042690131 8 1 -0.058848726 -0.083396818 0.003318087 9 7 -0.070891348 0.099673318 -0.010107740 10 6 -0.037539624 -0.053775552 -0.003946175 11 1 -0.013256626 -0.019590342 0.002071882 12 1 0.005394020 0.002331560 -0.008647766 13 1 0.005354724 0.004676680 0.008050454 14 17 0.059233975 0.025565255 -0.009825175 ------------------------------------------------------------------- Cartesian Forces: Max 0.159844469 RMS 0.052912908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110504352 RMS 0.029561399 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00305 0.00367 0.00413 0.00533 0.00627 Eigenvalues --- 0.00997 0.01388 0.01865 0.02970 0.04466 Eigenvalues --- 0.05200 0.05389 0.06247 0.07748 0.09590 Eigenvalues --- 0.09956 0.14670 0.15171 0.15993 0.16335 Eigenvalues --- 0.18316 0.21829 0.22719 0.26804 0.26928 Eigenvalues --- 0.28342 0.30506 0.33663 0.33952 0.34761 Eigenvalues --- 0.35712 0.37090 0.37230 0.47688 0.52628 Eigenvalues --- 0.58175 RFO step: Lambda=-1.70428930D-01 EMin= 3.05171185D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.05860009 RMS(Int)= 0.00191538 Iteration 2 RMS(Cart)= 0.00225420 RMS(Int)= 0.00027556 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00027555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49778 0.05139 0.00000 0.03321 0.03308 2.53087 R2 2.02411 0.03184 0.00000 0.02965 0.02978 2.05389 R3 2.85791 -0.04062 0.00000 -0.03360 -0.03331 2.82460 R4 2.02411 0.00487 0.00000 0.00421 0.00421 2.02832 R5 2.85791 -0.05670 0.00000 -0.05492 -0.05511 2.80280 R6 4.24379 0.03031 0.00000 0.06434 0.06422 4.30801 R7 1.88973 0.01584 0.00000 0.01145 0.01145 1.90118 R8 2.92968 -0.11050 0.00000 -0.12060 -0.12057 2.80911 R9 1.84003 0.10205 0.00000 0.06854 0.06854 1.90856 R10 2.92968 -0.10012 0.00000 -0.10730 -0.10715 2.82253 R11 2.77790 0.01138 0.00000 0.01167 0.01180 2.78969 R12 2.02201 0.02251 0.00000 0.01941 0.01941 2.04142 R13 2.02201 0.01440 0.00000 0.01385 0.01387 2.03588 R14 2.02201 0.01529 0.00000 0.01495 0.01491 2.03692 R15 4.26442 0.02287 0.00000 0.04246 0.04236 4.30678 R16 4.17365 0.01491 0.00000 0.03246 0.03243 4.20609 A1 1.55217 0.10425 0.00000 0.13084 0.13086 1.68303 A2 1.96109 -0.04747 0.00000 -0.05187 -0.05210 1.90900 A3 2.76981 -0.05670 0.00000 -0.07884 -0.07867 2.69114 A4 2.18327 0.01519 0.00000 0.01711 0.01730 2.20057 A5 1.96109 -0.00832 0.00000 -0.00304 -0.00350 1.95760 A6 2.13851 -0.00668 0.00000 -0.01378 -0.01358 2.12492 A7 1.58854 0.04237 0.00000 0.05762 0.05751 1.64605 A8 1.96109 0.02245 0.00000 0.03706 0.03740 1.99849 A9 1.80111 0.01372 0.00000 0.01409 0.01389 1.81500 A10 2.49383 -0.03547 0.00000 -0.04897 -0.04909 2.44474 A11 2.21213 -0.01122 0.00000 -0.01102 -0.01114 2.20099 A12 1.84606 0.01972 0.00000 0.02043 0.02075 1.86681 A13 2.18431 -0.00895 0.00000 -0.00846 -0.00855 2.17576 A14 1.80111 0.02509 0.00000 0.02755 0.02784 1.82895 A15 1.96109 0.03174 0.00000 0.04731 0.04764 2.00873 A16 2.49383 -0.05775 0.00000 -0.07491 -0.07531 2.41852 A17 1.91063 -0.00289 0.00000 -0.00577 -0.00576 1.90487 A18 1.91063 0.00177 0.00000 0.00315 0.00303 1.91367 A19 1.91063 -0.00393 0.00000 -0.00505 -0.00500 1.90563 A20 1.91063 0.00834 0.00000 0.01229 0.01229 1.92292 A21 1.91063 0.00648 0.00000 0.00954 0.00954 1.92017 A22 1.91063 -0.00978 0.00000 -0.01416 -0.01415 1.89648 A23 1.63369 0.00446 0.00000 0.00909 0.00908 1.64277 A24 1.68061 0.00815 0.00000 0.01391 0.01387 1.69448 A25 1.61793 -0.01480 0.00000 -0.02287 -0.02322 1.59471 A26 1.61614 -0.01555 0.00000 -0.02512 -0.02550 1.59064 A27 0.80384 -0.00055 0.00000 -0.00581 -0.00580 0.79805 D1 -0.01705 0.00091 0.00000 0.00128 0.00059 -0.01646 D2 -3.13230 -0.00669 0.00000 -0.01077 -0.01135 3.13953 D3 3.11525 0.00369 0.00000 0.00568 0.00593 3.12118 D4 0.00000 -0.00391 0.00000 -0.00636 -0.00602 -0.00602 D5 -3.13683 0.01226 0.00000 0.01791 0.01743 -3.11939 D6 0.02841 0.00220 0.00000 0.00242 0.00235 0.03076 D7 0.18934 -0.00369 0.00000 -0.00943 -0.00946 0.17988 D8 3.14159 -0.01609 0.00000 -0.02171 -0.02087 3.12073 D9 -2.97782 0.00764 0.00000 0.00781 0.00708 -2.97074 D10 -0.02556 -0.00476 0.00000 -0.00448 -0.00433 -0.02989 D11 3.14159 0.01290 0.00000 0.01961 0.01873 -3.12286 D12 -0.18934 0.00956 0.00000 0.01899 0.01874 -0.17060 D13 0.02556 0.00515 0.00000 0.00739 0.00685 0.03241 D14 2.97782 0.00180 0.00000 0.00677 0.00686 2.98468 D15 0.39414 -0.00083 0.00000 -0.00462 -0.00463 0.38951 D16 -0.41061 0.00032 0.00000 0.00215 0.00189 -0.40872 D17 3.14159 -0.00747 0.00000 -0.01519 -0.01492 3.12667 D18 0.29261 -0.00532 0.00000 -0.01804 -0.01815 0.27446 D19 -0.29261 0.00418 0.00000 0.00793 0.00760 -0.28501 D20 3.14159 0.00633 0.00000 0.00507 0.00437 -3.13722 D21 -0.29261 0.00074 0.00000 0.01169 0.01193 -0.28068 D22 3.14159 -0.00669 0.00000 -0.00469 -0.00427 3.13732 D23 3.13558 0.00345 0.00000 0.00956 0.00943 -3.13817 D24 0.28660 -0.00398 0.00000 -0.00682 -0.00677 0.27983 D25 3.11753 -0.00123 0.00000 -0.00327 -0.00313 3.11441 D26 -1.07126 0.00830 0.00000 0.01017 0.01025 -1.06101 D27 1.02314 -0.00499 0.00000 -0.00833 -0.00823 1.01491 D28 -0.33261 0.00434 0.00000 0.00991 0.00977 -0.32284 D29 1.76179 0.01388 0.00000 0.02336 0.02315 1.78494 D30 -2.42700 0.00058 0.00000 0.00485 0.00467 -2.42233 D31 1.46460 -0.00399 0.00000 -0.00557 -0.00559 1.45901 D32 -2.72419 -0.00134 0.00000 -0.00318 -0.00318 -2.72737 D33 -0.62980 0.00573 0.00000 0.00736 0.00726 -0.62254 D34 -1.44558 0.00210 0.00000 0.00263 0.00263 -1.44295 D35 2.74321 0.00407 0.00000 0.00694 0.00695 2.75016 D36 0.64881 -0.00413 0.00000 -0.00528 -0.00519 0.64362 D37 -1.20544 0.00741 0.00000 0.01309 0.01320 -1.19224 D38 0.38292 0.00005 0.00000 0.00005 0.00003 0.38295 D39 1.20801 -0.00572 0.00000 -0.00794 -0.00795 1.20006 D40 -0.38456 -0.00012 0.00000 -0.00022 -0.00024 -0.38480 Item Value Threshold Converged? Maximum Force 0.110504 0.000015 NO RMS Force 0.029561 0.000010 NO Maximum Displacement 0.194799 0.000060 NO RMS Displacement 0.059156 0.000040 NO Predicted change in Energy=-6.909262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.935296 2.372975 -2.351949 2 6 0 4.831755 3.096712 -2.123766 3 1 0 6.618620 3.214486 -2.430781 4 1 0 4.781517 4.166244 -2.048661 5 7 0 3.628760 2.245290 -1.957347 6 1 0 2.775417 2.754671 -1.800844 7 6 0 4.090434 0.889253 -2.354528 8 1 0 3.533365 0.046810 -2.353371 9 7 0 5.583734 0.920200 -2.355121 10 6 0 6.709695 0.004206 -2.624301 11 1 0 6.355939 -1.015404 -2.576993 12 1 0 7.119356 0.210519 -3.599120 13 1 0 7.479214 0.162387 -1.886284 14 17 0 8.441154 1.915348 -2.863948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339278 0.000000 3 H 1.086870 1.816869 0.000000 4 H 2.153835 1.073342 2.103997 0.000000 5 N 2.343528 1.483177 3.178481 2.242153 0.000000 6 H 3.230208 2.109454 3.921537 2.465439 1.006060 7 C 2.367479 2.340019 3.435731 3.363008 1.486517 8 H 3.343698 3.322716 4.422551 4.315144 2.235901 9 N 1.494712 2.314348 2.518028 3.357718 2.394997 10 C 2.506978 3.652505 3.217397 4.622964 3.867744 11 H 3.421798 4.408861 4.240560 5.441270 4.295765 12 H 2.762907 3.967355 3.261836 4.849452 4.361190 13 H 2.736280 3.959255 3.217516 4.830611 4.378302 14 Cl 2.598247 3.869270 2.279699 4.373119 4.908149 6 7 8 9 10 6 H 0.000000 7 C 2.348537 0.000000 8 H 2.865709 1.009969 0.000000 9 N 3.399875 1.493620 2.228637 0.000000 10 C 4.870491 2.777879 3.188147 1.476242 0.000000 11 H 5.256997 2.968117 3.024108 2.095732 1.080271 12 H 5.345682 3.344257 3.799740 2.099838 1.077339 13 H 5.371494 3.497344 3.975079 2.094501 1.077892 14 Cl 5.825395 4.499016 5.276221 3.068237 2.589951 11 12 13 14 11 H 0.000000 12 H 1.769304 0.000000 13 H 1.768054 1.750892 0.000000 14 Cl 3.608292 2.279050 2.225765 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 0.213252 -0.707903 0.026707 2 6 0 1.402740 -1.323280 0.016843 3 1 0 -0.391128 -1.610712 -0.004046 4 1 0 1.565574 -2.384080 0.001042 5 7 0 2.530835 -0.360936 0.050143 6 1 0 3.442523 -0.785710 0.026725 7 6 0 1.882843 0.959943 -0.162266 8 1 0 2.350128 1.854958 -0.187357 9 7 0 0.420647 0.771488 0.077251 10 6 0 -0.815899 1.577773 0.065079 11 1 0 -0.556971 2.624422 0.131908 12 1 0 -1.363309 1.387680 -0.843143 13 1 0 -1.431041 1.295560 0.904012 14 17 0 -2.374927 -0.487952 -0.035240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403821 1.2941094 1.0157085 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 346.4165898574 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= 7.84D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000691 -0.000102 Ang= -0.08 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) = -722.524479331 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0057 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 -0.043812799 0.017218393 0.014637640 2 6 -0.072227562 -0.040042641 0.018447623 3 1 0.041987621 -0.037937716 -0.007454485 4 1 -0.006006161 0.001927596 0.002562170 5 7 0.095273159 -0.029928346 -0.044972846 6 1 -0.021960182 -0.019411292 -0.002718505 7 6 0.084101116 0.105209406 0.041939468 8 1 -0.031931580 -0.048786064 0.001687420 9 7 -0.054766765 0.081721809 -0.016062056 10 6 -0.033176726 -0.046281739 -0.000997444 11 1 -0.011445535 -0.011481320 0.001780787 12 1 0.002728142 0.001126006 -0.003978562 13 1 0.001839562 0.002720613 0.003682353 14 17 0.049397709 0.023945296 -0.008553562 ------------------------------------------------------------------- Cartesian Forces: Max 0.105209406 RMS 0.039533363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088048729 RMS 0.022585186 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.07D-02 DEPred=-6.91D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2063D-01 Trust test= 1.02D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10770272 RMS(Int)= 0.01081943 Iteration 2 RMS(Cart)= 0.01704669 RMS(Int)= 0.00158925 Iteration 3 RMS(Cart)= 0.00020658 RMS(Int)= 0.00158393 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00158393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53087 0.02722 0.06617 0.00000 0.06517 2.59604 R2 2.05389 0.01521 0.05956 0.00000 0.06019 2.11408 R3 2.82460 -0.03496 -0.06663 0.00000 -0.06484 2.75976 R4 2.02832 0.00238 0.00843 0.00000 0.00843 2.03675 R5 2.80280 -0.04747 -0.11022 0.00000 -0.11154 2.69125 R6 4.30801 0.02162 0.12844 0.00000 0.12772 4.43572 R7 1.90118 0.00838 0.02290 0.00000 0.02290 1.92408 R8 2.80911 -0.08805 -0.24113 0.00000 -0.24080 2.56831 R9 1.90856 0.05831 0.13708 0.00000 0.13708 2.04564 R10 2.82253 -0.08678 -0.21429 0.00000 -0.21310 2.60944 R11 2.78969 0.00664 0.02359 0.00000 0.02440 2.81409 R12 2.04142 0.01466 0.03882 0.00000 0.03882 2.08023 R13 2.03588 0.00928 0.02774 0.00000 0.02779 2.06367 R14 2.03692 0.00942 0.02983 0.00000 0.02966 2.06658 R15 4.30678 0.01971 0.08473 0.00000 0.08429 4.39107 R16 4.20609 0.01320 0.06487 0.00000 0.06463 4.27072 A1 1.68303 0.07675 0.26172 0.00000 0.26165 1.94469 A2 1.90900 -0.03109 -0.10420 0.00000 -0.10561 1.80338 A3 2.69114 -0.04563 -0.15733 0.00000 -0.15613 2.53501 A4 2.20057 0.01299 0.03460 0.00000 0.03581 2.23638 A5 1.95760 -0.01316 -0.00699 0.00000 -0.00975 1.94784 A6 2.12492 0.00026 -0.02717 0.00000 -0.02600 2.09893 A7 1.64605 0.03630 0.11502 0.00000 0.11433 1.76039 A8 1.99849 0.01804 0.07480 0.00000 0.07649 2.07498 A9 1.81500 0.01472 0.02778 0.00000 0.02653 1.84153 A10 2.44474 -0.03177 -0.09818 0.00000 -0.09869 2.34605 A11 2.20099 -0.00646 -0.02227 0.00000 -0.02312 2.17787 A12 1.86681 0.01292 0.04150 0.00000 0.04350 1.91032 A13 2.17576 -0.00612 -0.01710 0.00000 -0.01771 2.15805 A14 1.82895 0.01956 0.05568 0.00000 0.05736 1.88631 A15 2.00873 0.02769 0.09528 0.00000 0.09685 2.10558 A16 2.41852 -0.04737 -0.15062 0.00000 -0.15286 2.26565 A17 1.90487 -0.00203 -0.01152 0.00000 -0.01157 1.89330 A18 1.91367 -0.00001 0.00607 0.00000 0.00560 1.91927 A19 1.90563 -0.00345 -0.01001 0.00000 -0.00983 1.89580 A20 1.92292 0.00741 0.02458 0.00000 0.02460 1.94753 A21 1.92017 0.00567 0.01907 0.00000 0.01906 1.93923 A22 1.89648 -0.00768 -0.02830 0.00000 -0.02830 1.86818 A23 1.64277 0.00410 0.01816 0.00000 0.01809 1.66085 A24 1.69448 0.00735 0.02774 0.00000 0.02760 1.72209 A25 1.59471 -0.01483 -0.04643 0.00000 -0.04847 1.54624 A26 1.59064 -0.01558 -0.05100 0.00000 -0.05315 1.53749 A27 0.79805 -0.00176 -0.01159 0.00000 -0.01155 0.78649 D1 -0.01646 0.00021 0.00119 0.00000 -0.00253 -0.01899 D2 3.13953 -0.00631 -0.02270 0.00000 -0.02610 3.11343 D3 3.12118 0.00365 0.01186 0.00000 0.01311 3.13429 D4 -0.00602 -0.00286 -0.01203 0.00000 -0.01047 -0.01648 D5 -3.11939 0.01016 0.03486 0.00000 0.03298 -3.08641 D6 0.03076 0.00198 0.00470 0.00000 0.00448 0.03524 D7 0.17988 -0.00419 -0.01892 0.00000 -0.01842 0.16146 D8 3.12073 -0.01201 -0.04173 0.00000 -0.03638 3.08434 D9 -2.97074 0.00460 0.01416 0.00000 0.00968 -2.96106 D10 -0.02989 -0.00322 -0.00865 0.00000 -0.00828 -0.03817 D11 -3.12286 0.01013 0.03746 0.00000 0.03282 -3.09004 D12 -0.17060 0.00903 0.03748 0.00000 0.03597 -0.13463 D13 0.03241 0.00381 0.01370 0.00000 0.01078 0.04319 D14 2.98468 0.00271 0.01372 0.00000 0.01393 2.99861 D15 0.38951 -0.00181 -0.00925 0.00000 -0.00905 0.38047 D16 -0.40872 0.00023 0.00377 0.00000 0.00240 -0.40633 D17 3.12667 -0.00620 -0.02984 0.00000 -0.02816 3.09851 D18 0.27446 -0.00694 -0.03630 0.00000 -0.03654 0.23793 D19 -0.28501 0.00500 0.01520 0.00000 0.01302 -0.27199 D20 -3.13722 0.00425 0.00874 0.00000 0.00465 -3.13257 D21 -0.28068 0.00440 0.02386 0.00000 0.02473 -0.25595 D22 3.13732 -0.00360 -0.00854 0.00000 -0.00620 3.13112 D23 -3.13817 0.00382 0.01886 0.00000 0.01778 -3.12040 D24 0.27983 -0.00419 -0.01354 0.00000 -0.01316 0.26667 D25 3.11441 -0.00148 -0.00626 0.00000 -0.00522 3.10918 D26 -1.06101 0.00635 0.02050 0.00000 0.02123 -1.03978 D27 1.01491 -0.00508 -0.01646 0.00000 -0.01556 0.99935 D28 -0.32284 0.00474 0.01954 0.00000 0.01858 -0.30426 D29 1.78494 0.01257 0.04630 0.00000 0.04503 1.82996 D30 -2.42233 0.00115 0.00934 0.00000 0.00824 -2.41409 D31 1.45901 -0.00415 -0.01117 0.00000 -0.01125 1.44777 D32 -2.72737 -0.00203 -0.00636 0.00000 -0.00628 -2.73366 D33 -0.62254 0.00464 0.01452 0.00000 0.01398 -0.60856 D34 -1.44295 0.00327 0.00526 0.00000 0.00510 -1.43785 D35 2.75016 0.00444 0.01390 0.00000 0.01391 2.76406 D36 0.64362 -0.00330 -0.01038 0.00000 -0.00986 0.63376 D37 -1.19224 0.00707 0.02641 0.00000 0.02693 -1.16531 D38 0.38295 -0.00027 0.00006 0.00000 -0.00002 0.38293 D39 1.20006 -0.00549 -0.01590 0.00000 -0.01608 1.18397 D40 -0.38480 0.00005 -0.00047 0.00000 -0.00057 -0.38536 Item Value Threshold Converged? Maximum Force 0.088049 0.000015 NO RMS Force 0.022585 0.000010 NO Maximum Displacement 0.410781 0.000060 NO RMS Displacement 0.120671 0.000040 NO Predicted change in Energy=-8.711366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.962137 2.485028 -2.322371 2 6 0 4.762859 3.116794 -2.099131 3 1 0 6.797520 3.221021 -2.431860 4 1 0 4.574049 4.174194 -2.010179 5 7 0 3.690665 2.185156 -1.995922 6 1 0 2.742933 2.537295 -1.875541 7 6 0 4.222225 0.980484 -2.332578 8 1 0 3.682298 0.042313 -2.320988 9 7 0 5.600157 1.070253 -2.334644 10 6 0 6.623141 0.027598 -2.624393 11 1 0 6.144739 -0.960969 -2.549203 12 1 0 7.052709 0.191738 -3.614895 13 1 0 7.437592 0.127030 -1.901403 14 17 0 8.591234 1.785763 -2.913906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373766 0.000000 3 H 1.118721 2.064319 0.000000 4 H 2.208514 1.077801 2.455642 0.000000 5 N 2.314320 1.424150 3.303877 2.176429 0.000000 6 H 3.250487 2.113271 4.149295 2.459787 1.018180 7 C 2.300228 2.215989 3.414968 3.229165 1.359091 8 H 3.341335 3.266384 4.452087 4.238426 2.167374 9 N 1.460401 2.223706 2.463520 3.285214 2.236940 10 C 2.562636 3.644130 3.203970 4.665865 3.694515 11 H 3.458279 4.329008 4.234257 5.396991 4.028238 12 H 2.849412 4.012096 3.262093 4.957704 4.230619 13 H 2.813243 4.016464 3.203726 4.958957 4.276012 14 Cl 2.784068 4.134242 2.347284 4.760158 5.001778 6 7 8 9 10 6 H 0.000000 7 C 2.195644 0.000000 8 H 2.702918 1.082506 0.000000 9 N 3.244491 1.380854 2.176012 0.000000 10 C 4.681386 2.599527 2.956488 1.489154 0.000000 11 H 4.925846 2.740844 2.668758 2.113875 1.100812 12 H 5.205878 3.205947 3.613336 2.126203 1.092047 13 H 5.277298 3.354531 3.779611 2.110340 1.093587 14 Cl 5.987122 4.480475 5.242978 3.129544 2.654874 11 12 13 14 11 H 0.000000 12 H 1.813517 0.000000 13 H 1.809657 1.757378 0.000000 14 Cl 3.696334 2.323653 2.259967 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 0.270572 -0.817700 0.050663 2 6 0 1.556610 -1.299823 0.020757 3 1 0 -0.478005 -1.648711 0.026347 4 1 0 1.881881 -2.327056 -0.004678 5 7 0 2.512371 -0.244038 0.014290 6 1 0 3.501413 -0.476295 -0.053114 7 6 0 1.791179 0.898201 -0.135040 8 1 0 2.209881 1.896430 -0.141946 9 7 0 0.454779 0.630587 0.086718 10 6 0 -0.719271 1.546048 0.053315 11 1 0 -0.355485 2.582667 0.123092 12 1 0 -1.293715 1.382559 -0.860934 13 1 0 -1.376432 1.301919 0.892643 14 17 0 -2.485537 -0.433983 -0.036861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653035 1.2368666 0.9940468 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 348.0409565653 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= 7.36D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001120 -0.001271 -0.000800 Ang= -0.21 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.608509226 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0056 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 -0.045411259 0.029844243 0.015058593 2 6 -0.012480811 -0.000360326 0.009688518 3 1 0.003364589 -0.045823718 -0.000279210 4 1 0.000535382 -0.001603960 0.001386671 5 7 0.034554806 0.022939291 -0.026135215 6 1 -0.001900026 -0.017093338 -0.002360028 7 6 0.016019929 -0.019790731 0.034172372 8 1 0.003640561 0.003714157 -0.002206624 9 7 0.001395672 0.037542124 -0.028846339 10 6 -0.020150742 -0.032123555 0.003984942 11 1 -0.005587276 0.002536917 0.000687236 12 1 -0.002654480 -0.000701471 0.004709420 13 1 -0.005451694 -0.000671608 -0.003805878 14 17 0.034125349 0.021591976 -0.006054459 ------------------------------------------------------------------- Cartesian Forces: Max 0.045823718 RMS 0.019257191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034548182 RMS 0.010119732 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00334 0.00405 0.00572 0.00758 Eigenvalues --- 0.00908 0.01304 0.01950 0.02903 0.04520 Eigenvalues --- 0.05080 0.05364 0.06131 0.07712 0.09458 Eigenvalues --- 0.10039 0.14342 0.14971 0.15951 0.16024 Eigenvalues --- 0.17214 0.21817 0.23057 0.26205 0.28403 Eigenvalues --- 0.29924 0.31725 0.33672 0.34220 0.34790 Eigenvalues --- 0.36832 0.37108 0.37578 0.47779 0.51775 Eigenvalues --- 0.57664 RFO step: Lambda=-3.84855687D-02 EMin= 2.87479623D-03 Quartic linear search produced a step of 0.43419. Iteration 1 RMS(Cart)= 0.09644742 RMS(Int)= 0.00951527 Iteration 2 RMS(Cart)= 0.00900420 RMS(Int)= 0.00511107 Iteration 3 RMS(Cart)= 0.00012125 RMS(Int)= 0.00511003 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00511003 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00511003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59604 -0.00383 0.02830 -0.02074 0.00812 2.60416 R2 2.11408 -0.01282 0.02613 -0.05539 -0.02841 2.08567 R3 2.75976 -0.01481 -0.02815 -0.02462 -0.05262 2.70714 R4 2.03675 -0.00155 0.00366 -0.00697 -0.00331 2.03344 R5 2.69125 -0.01531 -0.04843 -0.01553 -0.06326 2.62800 R6 4.43572 0.00843 0.05545 0.01943 0.07555 4.51127 R7 1.92408 -0.00442 0.00994 -0.01650 -0.00656 1.91753 R8 2.56831 -0.00788 -0.10455 0.06487 -0.04012 2.52819 R9 2.04564 -0.00506 0.05952 -0.04221 0.01731 2.06295 R10 2.60944 -0.03455 -0.09252 -0.05228 -0.14560 2.46383 R11 2.81409 0.00007 0.01059 -0.00421 0.00581 2.81990 R12 2.08023 0.00020 0.01685 -0.01076 0.00609 2.08633 R13 2.06367 -0.00055 0.01207 -0.00846 0.00315 2.06682 R14 2.06658 -0.00142 0.01288 -0.00935 0.00274 2.06932 R15 4.39107 0.01390 0.03660 0.13938 0.17433 4.56540 R16 4.27072 0.01076 0.02806 0.11729 0.14679 4.41750 A1 1.94469 0.02592 0.11361 0.03451 0.15056 2.09525 A2 1.80338 0.00717 -0.04586 0.07981 0.02826 1.83164 A3 2.53501 -0.03313 -0.06779 -0.11484 -0.18036 2.35465 A4 2.23638 0.00893 0.01555 0.02352 0.04131 2.27769 A5 1.94784 -0.01801 -0.00424 -0.07239 -0.08129 1.86655 A6 2.09893 0.00905 -0.01129 0.04852 0.03847 2.13740 A7 1.76039 0.03011 0.04964 0.11684 0.16663 1.92702 A8 2.07498 0.00961 0.03321 0.04307 0.07553 2.15051 A9 1.84153 0.01263 0.01152 0.06447 0.06623 1.90776 A10 2.34605 -0.02100 -0.04285 -0.07648 -0.12202 2.22403 A11 2.17787 0.00439 -0.01004 0.04293 0.02995 2.20782 A12 1.91032 -0.00326 0.01889 -0.00942 -0.00350 1.90682 A13 2.15805 0.00054 -0.00769 0.01741 0.00763 2.16568 A14 1.88631 0.00440 0.02491 0.00707 0.02486 1.91117 A15 2.10558 0.02004 0.04205 0.07956 0.12123 2.22681 A16 2.26565 -0.02351 -0.06637 -0.06079 -0.12629 2.13937 A17 1.89330 -0.00129 -0.00503 -0.01505 -0.01876 1.87454 A18 1.91927 -0.00225 0.00243 -0.01974 -0.01714 1.90213 A19 1.89580 -0.00184 -0.00427 0.00243 -0.00456 1.89125 A20 1.94753 0.00531 0.01068 0.03131 0.04121 1.98873 A21 1.93923 0.00413 0.00828 0.02343 0.03287 1.97210 A22 1.86818 -0.00428 -0.01229 -0.02313 -0.03557 1.83261 A23 1.66085 0.00390 0.00785 0.02065 0.02836 1.68921 A24 1.72209 0.00596 0.01199 0.03339 0.04400 1.76609 A25 1.54624 -0.01362 -0.02105 -0.04814 -0.07172 1.47452 A26 1.53749 -0.01403 -0.02308 -0.06047 -0.08415 1.45334 A27 0.78649 -0.00410 -0.00502 -0.03545 -0.03928 0.74722 D1 -0.01899 -0.00012 -0.00110 -0.00098 -0.01052 -0.02951 D2 3.11343 -0.00399 -0.01133 -0.04620 -0.06120 3.05222 D3 3.13429 0.00265 0.00569 0.02773 0.03060 -3.11829 D4 -0.01648 -0.00122 -0.00455 -0.01750 -0.02008 -0.03656 D5 -3.08641 0.00509 0.01432 0.06686 0.07554 -3.01087 D6 0.03524 0.00135 0.00194 0.02154 0.02341 0.05865 D7 0.16146 -0.00419 -0.00800 -0.12744 -0.13741 0.02405 D8 3.08434 -0.00394 -0.01580 -0.02918 -0.03349 3.05085 D9 -2.96106 -0.00077 0.00420 -0.08398 -0.09192 -3.05298 D10 -0.03817 -0.00052 -0.00360 0.01428 0.01199 -0.02618 D11 -3.09004 0.00482 0.01425 0.03324 0.02872 -3.06132 D12 -0.13463 0.00761 0.01562 0.16137 0.17266 0.03804 D13 0.04319 0.00131 0.00468 -0.00803 -0.01686 0.02633 D14 2.99861 0.00410 0.00605 0.12011 0.12708 3.12569 D15 0.38047 -0.00337 -0.00393 -0.04750 -0.05027 0.33020 D16 -0.40633 0.00040 0.00104 -0.01320 -0.01490 -0.42123 D17 3.09851 -0.00345 -0.01223 -0.05041 -0.05892 3.03959 D18 0.23793 -0.00951 -0.01586 -0.24074 -0.26095 -0.02303 D19 -0.27199 0.00602 0.00566 0.13109 0.12549 -0.14650 D20 -3.13257 -0.00003 0.00202 -0.05924 -0.07654 3.07407 D21 -0.25595 0.01079 0.01074 0.24920 0.25510 -0.00084 D22 3.13112 0.00262 -0.00269 0.11394 0.11754 -3.03452 D23 -3.12040 0.00405 0.00772 0.05643 0.05461 -3.06579 D24 0.26667 -0.00411 -0.00571 -0.07882 -0.08295 0.18372 D25 3.10918 -0.00158 -0.00227 -0.03711 -0.03810 3.07108 D26 -1.03978 0.00275 0.00922 -0.02046 -0.00998 -1.04976 D27 0.99935 -0.00473 -0.00676 -0.05797 -0.06398 0.93537 D28 -0.30426 0.00459 0.00807 0.10089 0.10527 -0.19898 D29 1.82996 0.00892 0.01955 0.11754 0.13339 1.96336 D30 -2.41409 0.00145 0.00358 0.08003 0.07940 -2.33470 D31 1.44777 -0.00320 -0.00488 -0.02273 -0.02988 1.41789 D32 -2.73366 -0.00285 -0.00273 -0.03448 -0.03856 -2.77221 D33 -0.60856 0.00266 0.00607 -0.00176 0.00333 -0.60523 D34 -1.43785 0.00408 0.00222 0.04219 0.04474 -1.39311 D35 2.76406 0.00434 0.00604 0.04504 0.05095 2.81501 D36 0.63376 -0.00192 -0.00428 0.00737 0.00375 0.63751 D37 -1.16531 0.00557 0.01169 0.04256 0.05207 -1.11324 D38 0.38293 -0.00065 -0.00001 0.00523 0.00557 0.38850 D39 1.18397 -0.00486 -0.00698 -0.01331 -0.02124 1.16273 D40 -0.38536 0.00026 -0.00025 -0.00675 -0.00765 -0.39302 Item Value Threshold Converged? Maximum Force 0.034548 0.000015 NO RMS Force 0.010120 0.000010 NO Maximum Displacement 0.314218 0.000060 NO RMS Displacement 0.100412 0.000040 NO Predicted change in Energy=-3.953099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.933137 2.551576 -2.259561 2 6 0 4.719749 3.176993 -2.070873 3 1 0 6.853537 3.151419 -2.365279 4 1 0 4.479032 4.221563 -1.977004 5 7 0 3.745066 2.185249 -2.091254 6 1 0 2.750828 2.381934 -2.041818 7 6 0 4.331544 0.991592 -2.236485 8 1 0 3.839902 0.017641 -2.198525 9 7 0 5.620907 1.155719 -2.339009 10 6 0 6.552238 0.030687 -2.645060 11 1 0 5.979247 -0.908021 -2.548083 12 1 0 6.984330 0.186487 -3.637650 13 1 0 7.400312 0.087422 -1.954661 14 17 0 8.694429 1.753436 -2.961753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378064 0.000000 3 H 1.103687 2.154155 0.000000 4 H 2.232289 1.076049 2.633295 0.000000 5 N 2.224899 1.390675 3.266675 2.167563 0.000000 6 H 3.194257 2.123585 4.186760 2.524900 1.014711 7 C 2.235885 2.225783 3.322934 3.243732 1.337859 8 H 3.287276 3.282061 4.350904 4.257994 2.172332 9 N 1.432555 2.229244 2.345823 3.291553 2.154088 10 C 2.624267 3.686048 3.147702 4.723126 3.581767 11 H 3.471913 4.301326 4.156543 5.374886 3.842991 12 H 2.932198 4.065248 3.229064 5.031511 4.108433 13 H 2.884029 4.091989 3.139370 5.062163 4.216677 14 Cl 2.958858 4.314889 2.387262 4.983067 5.043850 6 7 8 9 10 6 H 0.000000 7 C 2.114146 0.000000 8 H 2.607781 1.091665 0.000000 9 N 3.135168 1.303804 2.118239 0.000000 10 C 4.510320 2.453926 2.748878 1.492228 0.000000 11 H 4.637111 2.533879 2.357082 2.105028 1.104036 12 H 5.028838 3.106241 3.462227 2.117735 1.093714 13 H 5.185565 3.211586 3.569434 2.110750 1.095034 14 Cl 6.047122 4.487893 5.211711 3.192431 2.767154 11 12 13 14 11 H 0.000000 12 H 1.842633 0.000000 13 H 1.833708 1.736464 0.000000 14 Cl 3.824485 2.415906 2.337643 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 0.356649 -0.865265 0.105974 2 6 0 1.653279 -1.326251 0.033166 3 1 0 -0.484246 -1.580044 0.116586 4 1 0 2.037185 -2.331076 0.004431 5 7 0 2.474573 -0.209821 -0.081012 6 1 0 3.477928 -0.269765 -0.220027 7 6 0 1.725307 0.897429 -0.031373 8 1 0 2.088471 1.926597 -0.005729 9 7 0 0.470128 0.562542 0.079444 10 6 0 -0.636029 1.562687 0.025866 11 1 0 -0.178332 2.565157 0.092664 12 1 0 -1.218522 1.400476 -0.885507 13 1 0 -1.330009 1.353759 0.846744 14 17 0 -2.564742 -0.420338 -0.043529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8435073 1.2038940 0.9716278 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 348.2407143699 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= 6.36D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001212 -0.000859 -0.000101 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) = -722.640883336 A.U. after 14 cycles NFock= 14 Conv=0.88D-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 -0.014380591 0.025211742 0.004180015 2 6 0.007822406 -0.007931240 -0.006994262 3 1 -0.000099692 -0.033186755 0.000134186 4 1 0.001400501 -0.001732081 -0.000060290 5 7 -0.018341247 0.015875400 0.005927754 6 1 -0.000029226 -0.005887133 0.002290567 7 6 -0.036141849 -0.027085790 0.005506972 8 1 0.003026626 0.012139602 -0.003929999 9 7 0.047030424 0.019903000 -0.010046077 10 6 -0.000622287 -0.012265862 0.007316679 11 1 -0.000210247 0.004980199 -0.001117110 12 1 -0.003564085 -0.002035646 0.003593288 13 1 -0.004944005 -0.002811792 -0.003297755 14 17 0.019053272 0.014826356 -0.003503970 ------------------------------------------------------------------- Cartesian Forces: Max 0.047030424 RMS 0.014353042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039186316 RMS 0.006779584 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.24D-02 DEPred=-3.95D-02 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-01 DXNew= 8.4853D-01 2.2914D+00 Trust test= 8.19D-01 RLast= 7.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00360 0.00625 0.00785 Eigenvalues --- 0.00985 0.01240 0.01993 0.02868 0.04342 Eigenvalues --- 0.04931 0.05321 0.06022 0.07560 0.08841 Eigenvalues --- 0.09484 0.10834 0.15951 0.15980 0.16238 Eigenvalues --- 0.17937 0.22928 0.23653 0.27595 0.30004 Eigenvalues --- 0.30541 0.33526 0.34388 0.34414 0.36105 Eigenvalues --- 0.37034 0.37125 0.40736 0.47746 0.51599 Eigenvalues --- 0.57692 RFO step: Lambda=-2.09168336D-02 EMin= 2.32406050D-03 Quartic linear search produced a step of 0.10237. Iteration 1 RMS(Cart)= 0.06002131 RMS(Int)= 0.00324641 Iteration 2 RMS(Cart)= 0.00375929 RMS(Int)= 0.00134878 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00134877 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60416 -0.00039 0.00083 0.00123 0.00256 2.60672 R2 2.08567 -0.00912 -0.00291 -0.03239 -0.03411 2.05155 R3 2.70714 -0.01054 -0.00539 -0.05467 -0.06021 2.64693 R4 2.03344 -0.00200 -0.00034 -0.00659 -0.00693 2.02651 R5 2.62800 0.00778 -0.00648 -0.00033 -0.00655 2.62144 R6 4.51127 0.00010 0.00773 0.04249 0.05174 4.56301 R7 1.91753 -0.00100 -0.00067 -0.00440 -0.00507 1.91245 R8 2.52819 0.00988 -0.00411 0.01662 0.01204 2.54023 R9 2.06295 -0.01233 0.00177 -0.01747 -0.01570 2.04724 R10 2.46383 0.03919 -0.01490 0.08654 0.07125 2.53508 R11 2.81990 0.00548 0.00059 0.01590 0.01513 2.83503 R12 2.08633 -0.00422 0.00062 -0.00885 -0.00823 2.07810 R13 2.06682 -0.00158 0.00032 -0.00187 -0.00237 2.06445 R14 2.06932 -0.00257 0.00028 -0.00496 -0.00567 2.06365 R15 4.56540 0.00703 0.01785 0.15198 0.16897 4.73437 R16 4.41750 0.00739 0.01503 0.15584 0.17149 4.58900 A1 2.09525 0.01223 0.01541 0.12520 0.14125 2.23650 A2 1.83164 0.00467 0.00289 0.01806 0.01966 1.85130 A3 2.35465 -0.01688 -0.01846 -0.14210 -0.16008 2.19457 A4 2.27769 -0.00570 0.00423 -0.00934 -0.00529 2.27240 A5 1.86655 0.00963 -0.00832 0.01399 0.00389 1.87044 A6 2.13740 -0.00382 0.00394 -0.00082 0.00290 2.14030 A7 1.92702 0.02149 0.01706 0.16636 0.18602 2.11304 A8 2.15051 0.00893 0.00773 0.06923 0.07720 2.22771 A9 1.90776 -0.00722 0.00678 -0.00833 -0.00401 1.90375 A10 2.22403 -0.00175 -0.01249 -0.06304 -0.07521 2.14882 A11 2.20782 -0.00078 0.00307 -0.00575 -0.00210 2.20572 A12 1.90682 -0.00329 -0.00036 -0.01330 -0.01661 1.89021 A13 2.16568 0.00402 0.00078 0.01638 0.01754 2.18322 A14 1.91117 -0.00368 0.00254 -0.00657 -0.00515 1.90602 A15 2.22681 0.00396 0.01241 0.06195 0.07240 2.29920 A16 2.13937 -0.00011 -0.01293 -0.05202 -0.06355 2.07582 A17 1.87454 -0.00242 -0.00192 -0.02191 -0.02248 1.85207 A18 1.90213 -0.00005 -0.00175 -0.00798 -0.00954 1.89259 A19 1.89125 0.00179 -0.00047 0.01716 0.01433 1.90557 A20 1.98873 0.00145 0.00422 0.01428 0.01799 2.00673 A21 1.97210 0.00205 0.00336 0.02697 0.03112 2.00323 A22 1.83261 -0.00273 -0.00364 -0.02824 -0.03169 1.80093 A23 1.68921 0.00288 0.00290 0.02985 0.03206 1.72127 A24 1.76609 0.00319 0.00450 0.03003 0.03315 1.79924 A25 1.47452 -0.01032 -0.00734 -0.08308 -0.09095 1.38357 A26 1.45334 -0.00998 -0.00861 -0.08475 -0.09270 1.36064 A27 0.74722 -0.00287 -0.00402 -0.03665 -0.03922 0.70800 D1 -0.02951 -0.00088 -0.00108 -0.00243 -0.00141 -0.03092 D2 3.05222 0.00112 -0.00627 0.07191 0.06901 3.12124 D3 -3.11829 -0.00038 0.00313 -0.01519 -0.01241 -3.13071 D4 -0.03656 0.00162 -0.00206 0.05916 0.05801 0.02145 D5 -3.01087 0.00055 0.00773 -0.01224 -0.00527 -3.01614 D6 0.05865 0.00117 0.00240 0.01576 0.01731 0.07596 D7 0.02405 -0.00056 -0.01407 0.01519 0.00071 0.02476 D8 3.05085 0.00106 -0.00343 0.04362 0.04261 3.09346 D9 -3.05298 -0.00149 -0.00941 -0.01425 -0.02334 -3.07633 D10 -0.02618 0.00013 0.00123 0.01418 0.01856 -0.00762 D11 -3.06132 -0.00148 0.00294 -0.06275 -0.06026 -3.12158 D12 0.03804 -0.00266 0.01767 -0.11538 -0.09856 -0.06052 D13 0.02633 0.00019 -0.00173 0.00383 0.00326 0.02959 D14 3.12569 -0.00099 0.01301 -0.04880 -0.03504 3.09065 D15 0.33020 -0.00229 -0.00515 -0.03844 -0.04150 0.28870 D16 -0.42123 -0.00027 -0.00153 -0.00859 -0.01257 -0.43380 D17 3.03959 0.00217 -0.00603 0.09130 0.08562 3.12521 D18 -0.02303 0.00253 -0.02671 0.12740 0.09952 0.07649 D19 -0.14650 0.00124 0.01285 0.04002 0.05399 -0.09251 D20 3.07407 0.00160 -0.00784 0.07612 0.06789 -3.14123 D21 -0.00084 -0.00111 0.02611 -0.08788 -0.06193 -0.06277 D22 -3.03452 -0.00297 0.01203 -0.12337 -0.10771 3.14096 D23 -3.06579 -0.00051 0.00559 -0.05167 -0.04719 -3.11298 D24 0.18372 -0.00236 -0.00849 -0.08715 -0.09297 0.09074 D25 3.07108 0.00023 -0.00390 -0.00963 -0.01402 3.05707 D26 -1.04976 0.00046 -0.00102 -0.01075 -0.01162 -1.06138 D27 0.93537 -0.00185 -0.00655 -0.03910 -0.04635 0.88902 D28 -0.19898 0.00188 0.01078 0.02622 0.03580 -0.16319 D29 1.96336 0.00211 0.01365 0.02510 0.03820 2.00155 D30 -2.33470 -0.00020 0.00813 -0.00325 0.00346 -2.33123 D31 1.41789 0.00145 -0.00306 -0.00270 -0.00831 1.40958 D32 -2.77221 -0.00072 -0.00395 -0.02697 -0.03213 -2.80435 D33 -0.60523 0.00081 0.00034 -0.00434 -0.00472 -0.60994 D34 -1.39311 -0.00015 0.00458 0.02038 0.02622 -1.36689 D35 2.81501 0.00041 0.00522 0.01972 0.02498 2.84000 D36 0.63751 -0.00076 0.00038 0.00494 0.00584 0.64334 D37 -1.11324 0.00342 0.00533 0.04101 0.04377 -1.06948 D38 0.38850 -0.00011 0.00057 0.00643 0.00743 0.39593 D39 1.16273 -0.00438 -0.00217 -0.03558 -0.03783 1.12490 D40 -0.39302 -0.00021 -0.00078 -0.00812 -0.00939 -0.40240 Item Value Threshold Converged? Maximum Force 0.039186 0.000015 NO RMS Force 0.006780 0.000010 NO Maximum Displacement 0.262443 0.000060 NO RMS Displacement 0.059653 0.000040 NO Predicted change in Energy=-1.364834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.908667 2.584294 -2.283166 2 6 0 4.686484 3.195315 -2.094188 3 1 0 6.882912 3.051710 -2.387921 4 1 0 4.441023 4.233672 -1.986649 5 7 0 3.730183 2.191625 -2.044796 6 1 0 2.729835 2.296089 -1.932599 7 6 0 4.323932 1.007448 -2.273145 8 1 0 3.840720 0.037890 -2.284198 9 7 0 5.646200 1.211260 -2.371694 10 6 0 6.544541 0.037209 -2.627213 11 1 0 5.914715 -0.857935 -2.520737 12 1 0 7.005859 0.162481 -3.609541 13 1 0 7.395879 0.081608 -1.944723 14 17 0 8.833308 1.751031 -2.966442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379417 0.000000 3 H 1.085636 2.220630 0.000000 4 H 2.227633 1.072381 2.742421 0.000000 5 N 2.226387 1.387207 3.285907 2.163015 0.000000 6 H 3.211064 2.159443 4.245743 2.585598 1.012026 7 C 2.235605 2.224912 3.277280 3.241036 1.344231 8 H 3.280332 3.274256 4.283550 4.248939 2.169817 9 N 1.400696 2.221382 2.217426 3.276536 2.176947 10 C 2.647706 3.702718 3.042856 4.737659 3.591842 11 H 3.450423 4.256681 4.029935 5.327427 3.781338 12 H 2.971242 4.107783 3.139286 5.078067 4.158835 13 H 2.930833 4.130173 3.046485 5.096329 4.230782 14 Cl 3.116844 4.476933 2.414642 5.139617 5.204367 6 7 8 9 10 6 H 0.000000 7 C 2.077911 0.000000 8 H 2.541092 1.083355 0.000000 9 N 3.142426 1.341508 2.155043 0.000000 10 C 4.487428 2.449047 2.725493 1.500234 0.000000 11 H 4.520756 2.464050 2.271543 2.091861 1.099683 12 H 5.064465 3.113303 3.433681 2.116808 1.092462 13 H 5.164885 3.225197 3.571598 2.125981 1.092035 14 Cl 6.214362 4.622558 5.322240 3.286752 2.879360 11 12 13 14 11 H 0.000000 12 H 1.848604 0.000000 13 H 1.846180 1.711804 0.000000 14 Cl 3.939993 2.505322 2.428392 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 0.404410 -0.880428 0.077069 2 6 0 1.705375 -1.333817 0.008388 3 1 0 -0.509247 -1.466189 0.103904 4 1 0 2.089583 -2.334890 -0.007065 5 7 0 2.526910 -0.216658 -0.028780 6 1 0 3.536412 -0.193860 -0.096473 7 6 0 1.763444 0.889232 -0.061704 8 1 0 2.116328 1.913331 -0.080502 9 7 0 0.479213 0.518017 0.050508 10 6 0 -0.585325 1.575083 0.041859 11 1 0 -0.059333 2.538550 0.107935 12 1 0 -1.195802 1.443322 -0.854484 13 1 0 -1.289692 1.381597 0.853629 14 17 0 -2.674031 -0.405400 -0.033689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8819629 1.1300108 0.9234265 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 344.0528198328 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= 5.89D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000740 -0.000448 0.003790 Ang= -0.45 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) = -722.652765155 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.007430907 0.012366671 0.000158479 2 6 0.010034752 -0.000041481 0.003926943 3 1 0.003792041 -0.014044224 -0.001249784 4 1 0.000701489 0.000787907 0.000743683 5 7 -0.009557060 -0.002200959 -0.008825415 6 1 -0.001334111 0.004590040 0.000865140 7 6 -0.001534048 -0.011118174 0.011669836 8 1 0.002404505 0.006911042 -0.000870891 9 7 -0.004539302 -0.006727065 -0.006890133 10 6 0.004725145 0.001663009 0.000099996 11 1 0.003331170 0.002272379 -0.001090098 12 1 -0.003610679 -0.002741530 0.000773420 13 1 -0.003981123 -0.001613743 0.001266580 14 17 0.006998126 0.009896128 -0.000577756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014044224 RMS 0.005768551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010733648 RMS 0.003174464 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.19D-02 DEPred=-1.36D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 1.4270D+00 1.6076D+00 Trust test= 8.71D-01 RLast= 5.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00250 0.00398 0.00651 0.00722 Eigenvalues --- 0.01126 0.01573 0.02018 0.02819 0.04039 Eigenvalues --- 0.04804 0.05277 0.05995 0.07278 0.09088 Eigenvalues --- 0.09334 0.10721 0.15906 0.16026 0.16294 Eigenvalues --- 0.18923 0.22774 0.23798 0.27691 0.29983 Eigenvalues --- 0.31618 0.33309 0.34019 0.34638 0.34682 Eigenvalues --- 0.36482 0.37143 0.37268 0.47781 0.50811 Eigenvalues --- 0.58086 RFO step: Lambda=-1.04302793D-02 EMin= 2.41898954D-03 Quartic linear search produced a step of 0.13397. Iteration 1 RMS(Cart)= 0.06622021 RMS(Int)= 0.00650200 Iteration 2 RMS(Cart)= 0.00637093 RMS(Int)= 0.00246491 Iteration 3 RMS(Cart)= 0.00006295 RMS(Int)= 0.00246438 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00246438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60672 -0.00655 0.00034 -0.01079 -0.00989 2.59683 R2 2.05155 -0.00194 -0.00457 -0.00317 -0.00665 2.04490 R3 2.64693 0.00255 -0.00807 -0.01033 -0.01806 2.62887 R4 2.02651 0.00068 -0.00093 0.00011 -0.00082 2.02569 R5 2.62144 0.00555 -0.00088 0.03178 0.03082 2.65226 R6 4.56301 -0.00611 0.00693 -0.06820 -0.05987 4.50314 R7 1.91245 0.00189 -0.00068 0.00554 0.00486 1.91732 R8 2.54023 0.00725 0.00161 0.03075 0.03186 2.57209 R9 2.04724 -0.00725 -0.00210 -0.02276 -0.02486 2.02238 R10 2.53508 0.00561 0.00955 0.09544 0.10462 2.63970 R11 2.83503 0.00417 0.00203 0.01418 0.01512 2.85015 R12 2.07810 -0.00386 -0.00110 -0.01548 -0.01658 2.06152 R13 2.06445 -0.00064 -0.00032 -0.00338 -0.00383 2.06062 R14 2.06365 -0.00038 -0.00076 -0.00244 -0.00443 2.05922 R15 4.73437 0.00505 0.02264 0.11715 0.14140 4.87577 R16 4.58900 0.00437 0.02298 0.10799 0.12877 4.71777 A1 2.23650 -0.00022 0.01892 0.03768 0.05819 2.29469 A2 1.85130 0.00369 0.00263 0.00453 0.00317 1.85447 A3 2.19457 -0.00345 -0.02145 -0.04081 -0.06056 2.13401 A4 2.27240 -0.00156 -0.00071 -0.02545 -0.02445 2.24795 A5 1.87044 0.00153 0.00052 0.04095 0.03658 1.90701 A6 2.14030 0.00004 0.00039 -0.01496 -0.01279 2.12751 A7 2.11304 0.01073 0.02492 0.10894 0.13438 2.24742 A8 2.22771 -0.00309 0.01034 -0.00027 0.00872 2.23644 A9 1.90375 -0.00216 -0.00054 -0.02405 -0.03362 1.87014 A10 2.14882 0.00544 -0.01008 0.03659 0.02454 2.17336 A11 2.20572 -0.00017 -0.00028 -0.00749 -0.01169 2.19404 A12 1.89021 -0.00101 -0.00223 0.00329 -0.00992 1.88029 A13 2.18322 0.00144 0.00235 0.02190 0.02033 2.20356 A14 1.90602 -0.00175 -0.00069 -0.00367 -0.00903 1.89699 A15 2.29920 -0.00725 0.00970 -0.04465 -0.03619 2.26302 A16 2.07582 0.00907 -0.00851 0.05354 0.04713 2.12295 A17 1.85207 -0.00185 -0.00301 0.00133 -0.00035 1.85172 A18 1.89259 0.00238 -0.00128 0.00985 0.00860 1.90119 A19 1.90557 0.00203 0.00192 0.00991 0.00971 1.91528 A20 2.00673 -0.00040 0.00241 -0.01199 -0.00903 1.99770 A21 2.00323 -0.00024 0.00417 -0.00752 -0.00392 1.99930 A22 1.80093 -0.00150 -0.00425 0.00041 -0.00340 1.79752 A23 1.72127 0.00151 0.00430 0.01103 0.01332 1.73459 A24 1.79924 0.00189 0.00444 0.01622 0.02110 1.82033 A25 1.38357 -0.00426 -0.01219 -0.04925 -0.06224 1.32134 A26 1.36064 -0.00459 -0.01242 -0.06281 -0.07467 1.28597 A27 0.70800 -0.00138 -0.00525 -0.01886 -0.02330 0.68470 D1 -0.03092 0.00028 -0.00019 0.01698 0.01752 -0.01340 D2 3.12124 -0.00104 0.00925 -0.04154 -0.03347 3.08777 D3 -3.13071 -0.00021 -0.00166 -0.01781 -0.01896 3.13352 D4 0.02145 -0.00153 0.00777 -0.07633 -0.06995 -0.04850 D5 -3.01614 -0.00039 -0.00071 0.01767 0.02059 -2.99555 D6 0.07596 0.00037 0.00232 0.06039 0.06404 0.14000 D7 0.02476 -0.00070 0.00010 -0.08246 -0.08201 -0.05725 D8 3.09346 0.00092 0.00571 0.00910 0.01367 3.10713 D9 -3.07633 -0.00127 -0.00313 -0.11856 -0.11780 3.08906 D10 -0.00762 0.00035 0.00249 -0.02699 -0.02212 -0.02974 D11 -3.12158 0.00040 -0.00807 0.03820 0.03378 -3.08780 D12 -0.06052 0.00334 -0.01320 0.20978 0.19869 0.13817 D13 0.02959 -0.00078 0.00044 -0.01476 -0.01291 0.01668 D14 3.09065 0.00215 -0.00469 0.15682 0.15200 -3.04053 D15 0.28870 -0.00104 -0.00556 -0.05595 -0.06178 0.22692 D16 -0.43380 -0.00029 -0.00168 -0.04475 -0.04936 -0.48315 D17 3.12521 -0.00077 0.01147 -0.06010 -0.04904 3.07617 D18 0.07649 -0.00391 0.01333 -0.26478 -0.24702 -0.17052 D19 -0.09251 0.00155 0.00723 0.10023 0.10763 0.01512 D20 -3.14123 -0.00159 0.00910 -0.10444 -0.09034 3.05162 D21 -0.06277 0.00284 -0.00830 0.21396 0.20693 0.14416 D22 3.14096 0.00217 -0.01443 0.14026 0.12419 -3.01804 D23 -3.11298 -0.00015 -0.00632 0.01451 0.00972 -3.10327 D24 0.09074 -0.00081 -0.01246 -0.05919 -0.07302 0.01772 D25 3.05707 -0.00030 -0.00188 -0.00825 -0.00969 3.04738 D26 -1.06138 -0.00052 -0.00156 -0.01619 -0.01581 -1.07719 D27 0.88902 -0.00006 -0.00621 -0.00578 -0.01044 0.87858 D28 -0.16319 0.00101 0.00480 0.08816 0.09433 -0.06886 D29 2.00155 0.00079 0.00512 0.08022 0.08821 2.08976 D30 -2.33123 0.00125 0.00046 0.09063 0.09358 -2.23766 D31 1.40958 0.00343 -0.00111 0.02508 0.02205 1.43163 D32 -2.80435 0.00252 -0.00430 0.02619 0.02196 -2.78238 D33 -0.60994 0.00085 -0.00063 0.00949 0.00902 -0.60093 D34 -1.36689 -0.00349 0.00351 -0.02332 -0.01841 -1.38529 D35 2.84000 -0.00243 0.00335 -0.02725 -0.02238 2.81761 D36 0.64334 -0.00067 0.00078 -0.00770 -0.00614 0.63720 D37 -1.06948 0.00189 0.00586 0.03171 0.03571 -1.03377 D38 0.39593 -0.00017 0.00099 -0.00684 -0.00588 0.39005 D39 1.12490 -0.00091 -0.00507 0.00604 -0.00007 1.12483 D40 -0.40240 0.00013 -0.00126 0.00627 0.00460 -0.39780 Item Value Threshold Converged? Maximum Force 0.010734 0.000015 NO RMS Force 0.003174 0.000010 NO Maximum Displacement 0.255082 0.000060 NO RMS Displacement 0.067748 0.000040 NO Predicted change in Energy=-7.308042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.901919 2.554698 -2.282469 2 6 0 4.691604 3.172728 -2.078609 3 1 0 6.904779 2.952568 -2.365820 4 1 0 4.484277 4.215816 -1.944239 5 7 0 3.668857 2.212364 -2.117859 6 1 0 2.667706 2.359847 -2.044654 7 6 0 4.267039 0.990774 -2.167562 8 1 0 3.762653 0.047067 -2.149214 9 7 0 5.631833 1.193893 -2.385095 10 6 0 6.570523 0.043475 -2.650001 11 1 0 5.971951 -0.863507 -2.554217 12 1 0 7.029792 0.179986 -3.629532 13 1 0 7.420949 0.098546 -1.970904 14 17 0 8.910374 1.825442 -2.986840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374184 0.000000 3 H 1.082116 2.242566 0.000000 4 H 2.209847 1.071948 2.762672 0.000000 5 N 2.265139 1.403514 3.328750 2.169994 0.000000 6 H 3.248794 2.181306 4.290368 2.598969 1.014601 7 C 2.265368 2.224655 3.293268 3.240056 1.361093 8 H 3.298853 3.261547 4.285068 4.235708 2.167554 9 N 1.391140 2.212182 2.171106 3.262401 2.227548 10 C 2.624567 3.694462 2.941990 4.717940 3.661546 11 H 3.429705 4.261066 3.932950 5.327736 3.867252 12 H 2.953969 4.102315 3.049558 5.060414 4.208515 13 H 2.904686 4.112361 2.927086 5.057338 4.309062 14 Cl 3.174705 4.520849 2.382958 5.137240 5.327132 6 7 8 9 10 6 H 0.000000 7 C 2.108870 0.000000 8 H 2.561014 1.070198 0.000000 9 N 3.203342 1.396868 2.205602 0.000000 10 C 4.578647 2.536959 2.852181 1.508236 0.000000 11 H 4.644104 2.548448 2.423669 2.092171 1.090908 12 H 5.127517 3.229170 3.589319 2.128596 1.090433 13 H 5.264242 3.283579 3.663000 2.138288 1.089692 14 Cl 6.335946 4.788365 5.510287 3.392607 2.960366 11 12 13 14 11 H 0.000000 12 H 1.834178 0.000000 13 H 1.834501 1.706072 0.000000 14 Cl 4.006487 2.580148 2.496534 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 0.394382 -0.845052 0.089366 2 6 0 1.674507 -1.342154 0.038854 3 1 0 -0.565202 -1.341288 0.152005 4 1 0 1.999954 -2.363226 0.062734 5 7 0 2.578666 -0.278848 -0.108550 6 1 0 3.586254 -0.323856 -0.218802 7 6 0 1.868578 0.874003 0.030311 8 1 0 2.276811 1.863277 0.027367 9 7 0 0.512223 0.540090 0.036795 10 6 0 -0.562956 1.597635 0.017705 11 1 0 -0.045227 2.556319 0.072127 12 1 0 -1.174152 1.464642 -0.875490 13 1 0 -1.269979 1.418270 0.827257 14 17 0 -2.746573 -0.400554 -0.035431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8456101 1.0778786 0.8876210 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 339.5538988835 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.001683 0.000042 0.007604 Ang= 0.89 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) = -722.651471546 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0056 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 -0.013307733 0.001347853 0.002021615 2 6 -0.003193135 0.011510074 -0.010246872 3 1 0.006413205 -0.005972139 -0.002745283 4 1 -0.000735842 0.001814184 -0.001544392 5 7 0.025160329 -0.011733914 0.017307784 6 1 0.001440112 0.003113421 0.002713755 7 6 0.027414435 0.010393266 -0.025912323 8 1 0.000728282 -0.003389728 -0.002288653 9 7 -0.038339748 -0.017452878 0.016420491 10 6 -0.001036444 0.005243582 0.002696290 11 1 0.000484722 -0.001977294 -0.000722445 12 1 -0.003824481 -0.000004766 -0.001239059 13 1 -0.002615162 0.000010148 0.002964955 14 17 0.001411459 0.007098190 0.000574137 ------------------------------------------------------------------- Cartesian Forces: Max 0.038339748 RMS 0.011263191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040135497 RMS 0.005959142 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.29D-03 DEPred=-7.31D-03 R=-1.77D-01 Trust test=-1.77D-01 RLast= 6.14D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00253 0.00419 0.00678 0.01028 Eigenvalues --- 0.01203 0.02008 0.02360 0.03098 0.04520 Eigenvalues --- 0.05197 0.05402 0.06094 0.07023 0.08862 Eigenvalues --- 0.09276 0.10298 0.15191 0.15882 0.16013 Eigenvalues --- 0.17563 0.22839 0.23758 0.27814 0.29841 Eigenvalues --- 0.30793 0.33299 0.34133 0.34653 0.36381 Eigenvalues --- 0.37074 0.37120 0.44544 0.47775 0.50321 Eigenvalues --- 0.58728 RFO step: Lambda=-7.17127836D-03 EMin= 2.43117962D-03 Quartic linear search produced a step of -0.56222. Iteration 1 RMS(Cart)= 0.05968701 RMS(Int)= 0.00334198 Iteration 2 RMS(Cart)= 0.00362614 RMS(Int)= 0.00159122 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00159120 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59683 -0.00924 0.00556 -0.02295 -0.01667 2.58016 R2 2.04490 0.00085 0.00374 -0.00354 0.00019 2.04510 R3 2.62887 0.00640 0.01015 -0.00213 0.00788 2.63676 R4 2.02569 0.00171 0.00046 0.00301 0.00347 2.02916 R5 2.65226 -0.00776 -0.01732 0.01050 -0.00640 2.64585 R6 4.50314 -0.00714 0.03366 -0.13291 -0.09935 4.40379 R7 1.91732 -0.00077 -0.00274 0.00468 0.00195 1.91926 R8 2.57209 -0.00532 -0.01791 0.02746 0.00915 2.58124 R9 2.02238 0.00261 0.01398 -0.02286 -0.00889 2.01350 R10 2.63970 -0.04014 -0.05882 -0.02525 -0.08472 2.55498 R11 2.85015 -0.00490 -0.00850 0.00665 -0.00191 2.84825 R12 2.06152 0.00131 0.00932 -0.01675 -0.00743 2.05409 R13 2.06062 0.00046 0.00216 -0.00340 -0.00171 2.05891 R14 2.05922 0.00108 0.00249 -0.00306 0.00009 2.05931 R15 4.87577 0.00303 -0.07950 0.18280 0.10082 4.97660 R16 4.71777 0.00383 -0.07240 0.17578 0.10600 4.82377 A1 2.29469 -0.00235 -0.03272 0.04771 0.01558 2.31027 A2 1.85447 0.00371 -0.00178 0.02276 0.02102 1.87549 A3 2.13401 -0.00137 0.03405 -0.07033 -0.03660 2.09741 A4 2.24795 0.00792 0.01375 0.00403 0.01781 2.26576 A5 1.90701 -0.01508 -0.02056 -0.02175 -0.04187 1.86514 A6 2.12751 0.00729 0.00719 0.01726 0.02454 2.15205 A7 2.24742 0.00446 -0.07555 0.18073 0.10526 2.35267 A8 2.23644 -0.00877 -0.00490 -0.02742 -0.03068 2.20575 A9 1.87014 0.01138 0.01890 0.01243 0.03174 1.90187 A10 2.17336 -0.00218 -0.01380 0.01435 0.00220 2.17556 A11 2.19404 0.00344 0.00657 0.00191 0.01093 2.20496 A12 1.88029 -0.00113 0.00558 -0.01107 -0.00570 1.87459 A13 2.20356 -0.00175 -0.01143 0.00908 0.00008 2.20363 A14 1.89699 0.00287 0.00508 0.00554 0.00992 1.90691 A15 2.26302 -0.00343 0.02035 -0.05239 -0.03138 2.23164 A16 2.12295 0.00060 -0.02650 0.04657 0.02157 2.14452 A17 1.85172 -0.00029 0.00019 0.01084 0.01136 1.86308 A18 1.90119 0.00038 -0.00484 0.00552 -0.00068 1.90052 A19 1.91528 0.00049 -0.00546 -0.00669 -0.01136 1.90392 A20 1.99770 -0.00058 0.00508 -0.01107 -0.00676 1.99094 A21 1.99930 0.00015 0.00221 -0.00184 0.00130 2.00060 A22 1.79752 -0.00007 0.00191 0.00297 0.00501 1.80253 A23 1.73459 0.00104 -0.00749 0.02026 0.01413 1.74872 A24 1.82033 0.00042 -0.01186 0.02496 0.01128 1.83161 A25 1.32134 -0.00193 0.03499 -0.08100 -0.04577 1.27557 A26 1.28597 -0.00178 0.04198 -0.08779 -0.04671 1.23926 A27 0.68470 -0.00026 0.01310 -0.02699 -0.01387 0.67084 D1 -0.01340 -0.00040 -0.00985 0.01749 0.00916 -0.00424 D2 3.08777 0.00349 0.01882 0.00459 0.02701 3.11478 D3 3.13352 -0.00027 0.01066 -0.01171 -0.00106 3.13246 D4 -0.04850 0.00363 0.03933 -0.02461 0.01678 -0.03172 D5 -2.99555 -0.00017 -0.01158 -0.04264 -0.05887 -3.05442 D6 0.14000 -0.00032 -0.03601 -0.00918 -0.04742 0.09258 D7 -0.05725 0.00216 0.04611 0.04945 0.09571 0.03846 D8 3.10713 0.00023 -0.00769 0.06275 0.05676 -3.11930 D9 3.08906 0.00229 0.06623 0.02317 0.08680 -3.10732 D10 -0.02974 0.00036 0.01244 0.03647 0.04785 0.01811 D11 -3.08780 -0.00291 -0.01899 -0.01813 -0.03902 -3.12682 D12 0.13817 -0.00848 -0.11171 -0.01101 -0.12363 0.01454 D13 0.01668 0.00074 0.00726 -0.03025 -0.02266 -0.00598 D14 -3.04053 -0.00484 -0.08546 -0.02313 -0.10727 3.13538 D15 0.22692 0.00024 0.03473 -0.01338 0.02261 0.24953 D16 -0.48315 0.00013 0.02775 -0.00200 0.02703 -0.45612 D17 3.07617 0.00292 0.02757 0.04145 0.07184 -3.13517 D18 -0.17052 0.00830 0.13888 0.04115 0.17965 0.00912 D19 0.01512 -0.00197 -0.06051 0.05078 -0.00893 0.00619 D20 3.05162 0.00342 0.05079 0.05048 0.09887 -3.13270 D21 0.14416 -0.00791 -0.11634 -0.05886 -0.17329 -0.02913 D22 -3.01804 -0.00623 -0.06982 -0.07237 -0.13749 3.12765 D23 -3.10327 -0.00208 -0.00546 -0.05972 -0.06476 3.11516 D24 0.01772 -0.00041 0.04106 -0.07323 -0.02896 -0.01124 D25 3.04738 0.00106 0.00545 -0.01405 -0.00965 3.03773 D26 -1.07719 0.00040 0.00889 -0.01764 -0.01130 -1.08848 D27 0.87858 0.00077 0.00587 -0.01468 -0.01157 0.86701 D28 -0.06886 -0.00110 -0.05303 0.00142 -0.05317 -0.12203 D29 2.08976 -0.00176 -0.04959 -0.00216 -0.05482 2.03494 D30 -2.23766 -0.00139 -0.05261 0.00080 -0.05510 -2.29275 D31 1.43163 0.00193 -0.01240 0.01930 0.00667 1.43830 D32 -2.78238 0.00145 -0.01235 0.02991 0.01630 -2.76608 D33 -0.60093 0.00124 -0.00507 0.02309 0.01743 -0.58349 D34 -1.38529 -0.00213 0.01035 -0.02750 -0.01656 -1.40185 D35 2.81761 -0.00221 0.01258 -0.03537 -0.02379 2.79382 D36 0.63720 -0.00153 0.00345 -0.02253 -0.01969 0.61751 D37 -1.03377 -0.00024 -0.02008 0.02321 0.00492 -1.02884 D38 0.39005 -0.00073 0.00331 -0.01647 -0.01293 0.37712 D39 1.12483 0.00003 0.00004 -0.00110 0.00025 1.12508 D40 -0.39780 0.00089 -0.00258 0.01564 0.01336 -0.38445 Item Value Threshold Converged? Maximum Force 0.040135 0.000015 NO RMS Force 0.005959 0.000010 NO Maximum Displacement 0.283354 0.000060 NO RMS Displacement 0.059673 0.000040 NO Predicted change in Energy=-6.469879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.876288 2.536836 -2.316422 2 6 0 4.698796 3.185852 -2.078718 3 1 0 6.892339 2.889745 -2.435967 4 1 0 4.505600 4.233982 -1.947909 5 7 0 3.694716 2.210326 -2.055813 6 1 0 2.702040 2.370791 -1.913163 7 6 0 4.261985 0.984420 -2.258635 8 1 0 3.750084 0.050825 -2.299158 9 7 0 5.593864 1.172681 -2.395236 10 6 0 6.561798 0.038880 -2.617343 11 1 0 5.994508 -0.882354 -2.512323 12 1 0 7.032145 0.162460 -3.592320 13 1 0 7.395250 0.140616 -1.922695 14 17 0 8.924844 1.888637 -2.981311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365361 0.000000 3 H 1.082218 2.242082 0.000000 4 H 2.212440 1.073784 2.782390 0.000000 5 N 2.221211 1.400126 3.291036 2.182741 0.000000 6 H 3.204066 2.163046 4.254555 2.593360 1.015630 7 C 2.240382 2.251550 3.252764 3.273462 1.365934 8 H 3.271282 3.282840 4.236973 4.265323 2.173873 9 N 1.395312 2.225800 2.153139 3.279632 2.190588 10 C 2.607731 3.696528 2.875689 4.719637 3.640144 11 H 3.426838 4.291524 3.878230 5.358386 3.880994 12 H 2.932845 4.108090 2.965599 5.066044 4.206309 13 H 2.864287 4.070462 2.841493 5.010624 4.242095 14 Cl 3.186838 4.511864 2.330385 5.108647 5.321115 6 7 8 9 10 6 H 0.000000 7 C 2.115374 0.000000 8 H 2.574807 1.065496 0.000000 9 N 3.167098 1.352037 2.160397 0.000000 10 C 4.564144 2.512341 2.829685 1.507227 0.000000 11 H 4.667150 2.559460 2.440020 2.096996 1.086978 12 H 5.142577 3.182471 3.529398 2.126548 1.089530 13 H 5.196151 3.262240 3.665654 2.129188 1.089737 14 Cl 6.332196 4.804386 5.533626 3.457095 3.022922 11 12 13 14 11 H 0.000000 12 H 1.826122 0.000000 13 H 1.831995 1.708791 0.000000 14 Cl 4.060199 2.633501 2.552627 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 0.395882 -0.817711 0.052244 2 6 0 1.642910 -1.373505 0.037199 3 1 0 -0.595355 -1.250960 0.082886 4 1 0 1.935623 -2.406444 0.056429 5 7 0 2.557800 -0.316526 -0.041053 6 1 0 3.569380 -0.397190 -0.082344 7 6 0 1.871711 0.864527 -0.054129 8 1 0 2.295615 1.840259 -0.113576 9 7 0 0.554956 0.568250 0.025749 10 6 0 -0.520692 1.623629 0.055549 11 1 0 -0.015803 2.583447 0.128737 12 1 0 -1.144881 1.516284 -0.830985 13 1 0 -1.208236 1.408701 0.873239 14 17 0 -2.762618 -0.402223 -0.032496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7505312 1.0781176 0.8839287 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 339.9099435450 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 Lowest energy guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001387 -0.000135 0.012325 Ang= 1.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000130 -0.000233 0.004699 Ang= 0.54 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) = -722.659460339 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 0.004437607 0.002889093 0.003965592 2 6 -0.002312365 -0.002981355 -0.003163069 3 1 0.007749837 -0.003494065 -0.001449497 4 1 -0.000934552 -0.000559195 0.000009153 5 7 0.002732695 -0.009480820 -0.001082050 6 1 0.001629520 0.000639901 -0.000193378 7 6 0.006266829 0.017364880 0.003383048 8 1 -0.002842628 -0.005271326 0.000395780 9 7 -0.011349910 -0.008172504 -0.002759642 10 6 0.000703577 0.008093697 -0.001562897 11 1 -0.001047636 -0.003494311 0.000460300 12 1 -0.002417457 -0.000245144 -0.001439503 13 1 -0.002018027 -0.000008825 0.002646073 14 17 -0.000597491 0.004719973 0.000790090 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364880 RMS 0.004783330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010598040 RMS 0.002161743 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -6.70D-03 DEPred=-6.47D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 1.2000D+00 1.7161D+00 Trust test= 1.03D+00 RLast= 5.72D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00242 0.00426 0.00653 0.01052 Eigenvalues --- 0.01237 0.01877 0.02022 0.02954 0.04514 Eigenvalues --- 0.05045 0.05518 0.06136 0.07065 0.09092 Eigenvalues --- 0.09254 0.10040 0.14871 0.16038 0.16058 Eigenvalues --- 0.17281 0.22915 0.24175 0.27792 0.30035 Eigenvalues --- 0.33120 0.33350 0.34500 0.35265 0.36752 Eigenvalues --- 0.37073 0.38834 0.42441 0.47814 0.52416 Eigenvalues --- 0.58147 RFO step: Lambda=-4.25930609D-03 EMin= 2.29885755D-03 Quartic linear search produced a step of 0.21826. Iteration 1 RMS(Cart)= 0.05717818 RMS(Int)= 0.00480829 Iteration 2 RMS(Cart)= 0.00456392 RMS(Int)= 0.00166074 Iteration 3 RMS(Cart)= 0.00001162 RMS(Int)= 0.00166066 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58016 0.00024 -0.00580 -0.00655 -0.01228 2.56788 R2 2.04510 0.00243 -0.00141 0.01226 0.01367 2.05877 R3 2.63676 0.00143 -0.00222 0.00586 0.00529 2.64204 R4 2.02916 -0.00038 0.00058 -0.00032 0.00026 2.02942 R5 2.64585 -0.00164 0.00533 0.00175 0.00711 2.65297 R6 4.40379 -0.00619 -0.03475 -0.18524 -0.21803 4.18576 R7 1.91926 -0.00152 0.00149 -0.00219 -0.00070 1.91856 R8 2.58124 -0.01060 0.00895 -0.03070 -0.02159 2.55965 R9 2.01350 0.00597 -0.00737 0.00492 -0.00244 2.01105 R10 2.55498 -0.00663 0.00434 -0.02825 -0.02388 2.53110 R11 2.84825 -0.00442 0.00288 -0.01780 -0.01562 2.83262 R12 2.05409 0.00355 -0.00524 0.00467 -0.00057 2.05352 R13 2.05891 0.00079 -0.00121 -0.00046 -0.00235 2.05656 R14 2.05931 0.00091 -0.00095 0.00077 -0.00178 2.05752 R15 4.97660 0.00272 0.05287 0.10789 0.16126 5.13786 R16 4.82377 0.00188 0.05124 0.09487 0.14311 4.96688 A1 2.31027 0.00304 0.01610 0.02599 0.03992 2.35019 A2 1.87549 -0.00497 0.00528 -0.01562 -0.01363 1.86186 A3 2.09741 0.00194 -0.02121 -0.01007 -0.02774 2.06967 A4 2.26576 0.00068 -0.00145 0.00426 0.00217 2.26794 A5 1.86514 0.00072 -0.00116 0.00195 -0.00070 1.86445 A6 2.15205 -0.00138 0.00257 -0.00456 -0.00243 2.14962 A7 2.35267 0.00091 0.05230 0.09227 0.14751 2.50018 A8 2.20575 -0.00114 -0.00479 -0.01727 -0.02194 2.18381 A9 1.90187 0.00057 -0.00041 0.00358 0.00224 1.90411 A10 2.17556 0.00057 0.00584 0.01368 0.01964 2.19520 A11 2.20496 -0.00114 -0.00017 -0.00316 -0.00324 2.20173 A12 1.87459 0.00216 -0.00341 0.00179 -0.00265 1.87194 A13 2.20363 -0.00103 0.00445 0.00135 0.00587 2.20950 A14 1.90691 0.00159 0.00019 0.01315 0.01184 1.91874 A15 2.23164 -0.00355 -0.01475 -0.05066 -0.06564 2.16600 A16 2.14452 0.00197 0.01499 0.03820 0.05304 2.19756 A17 1.86308 -0.00066 0.00240 0.01473 0.01913 1.88221 A18 1.90052 0.00070 0.00173 -0.00795 -0.00678 1.89374 A19 1.90392 0.00037 -0.00036 -0.01896 -0.02210 1.88183 A20 1.99094 0.00009 -0.00345 -0.00146 -0.00449 1.98645 A21 2.00060 -0.00046 -0.00057 -0.00653 -0.00762 1.99298 A22 1.80253 0.00007 0.00035 0.01816 0.01975 1.82228 A23 1.74872 0.00015 0.00599 0.00341 0.00648 1.75520 A24 1.83161 0.00055 0.00707 0.01028 0.01665 1.84827 A25 1.27557 -0.00114 -0.02357 -0.03939 -0.06569 1.20988 A26 1.23926 -0.00130 -0.02649 -0.04040 -0.06865 1.17061 A27 0.67084 -0.00003 -0.00811 -0.00947 -0.01657 0.65426 D1 -0.00424 -0.00038 0.00582 -0.03275 -0.02900 -0.03324 D2 3.11478 0.00035 -0.00141 0.05056 0.04542 -3.12299 D3 3.13246 0.00070 -0.00437 0.04208 0.03720 -3.11353 D4 -0.03172 0.00143 -0.01160 0.12540 0.11162 0.07990 D5 -3.05442 0.00108 -0.00836 0.08693 0.08157 -2.97285 D6 0.09258 -0.00010 0.00363 0.00435 0.00928 0.10186 D7 0.03846 -0.00167 0.00299 -0.11743 -0.11329 -0.07483 D8 -3.11930 -0.00101 0.01537 -0.06873 -0.05449 3.10940 D9 -3.10732 -0.00074 -0.00677 -0.05335 -0.05946 3.11641 D10 0.01811 -0.00008 0.00562 -0.00465 -0.00065 0.01746 D11 -3.12682 -0.00053 -0.00114 -0.08558 -0.08600 3.07036 D12 0.01454 -0.00060 0.01638 -0.09105 -0.07453 -0.05999 D13 -0.00598 0.00017 -0.00776 -0.00887 -0.01778 -0.02375 D14 3.13538 0.00009 0.00976 -0.01435 -0.00630 3.12908 D15 0.24953 0.00035 -0.00855 -0.00131 -0.00818 0.24135 D16 -0.45612 0.00009 -0.00487 -0.00075 -0.00811 -0.46423 D17 -3.13517 0.00003 0.00498 0.00955 0.01314 -3.12203 D18 0.00912 -0.00034 -0.01470 0.01898 0.00453 0.01366 D19 0.00619 -0.00004 0.02154 0.00419 0.02470 0.03090 D20 -3.13270 -0.00041 0.00186 0.01362 0.01609 -3.11660 D21 -0.02913 0.00115 0.00734 0.05968 0.06641 0.03727 D22 3.12765 0.00059 -0.00290 0.01488 0.00762 3.13527 D23 3.11516 0.00078 -0.01201 0.06911 0.05776 -3.11026 D24 -0.01124 0.00021 -0.02226 0.02431 -0.00102 -0.01227 D25 3.03773 -0.00031 -0.00422 0.00219 -0.00141 3.03632 D26 -1.08848 -0.00019 -0.00592 0.00474 0.00082 -1.08767 D27 0.86701 0.00043 -0.00480 0.01233 0.00940 0.87640 D28 -0.12203 0.00043 0.00898 0.05656 0.06626 -0.05578 D29 2.03494 0.00054 0.00729 0.05911 0.06848 2.10343 D30 -2.29275 0.00117 0.00840 0.06671 0.07706 -2.21569 D31 1.43830 0.00175 0.00627 0.00926 0.01263 1.45093 D32 -2.76608 0.00147 0.00835 0.02142 0.02925 -2.73683 D33 -0.58349 0.00100 0.00577 0.02530 0.03108 -0.55241 D34 -1.40185 -0.00186 -0.00763 -0.01610 -0.02171 -1.42356 D35 2.79382 -0.00099 -0.01008 -0.01696 -0.02540 2.76842 D36 0.61751 -0.00088 -0.00564 -0.02427 -0.02936 0.58815 D37 -1.02884 0.00012 0.00887 -0.00393 0.00462 -1.02423 D38 0.37712 -0.00057 -0.00411 -0.01979 -0.02387 0.35325 D39 1.12508 0.00031 0.00004 0.00804 0.00590 1.13098 D40 -0.38445 0.00056 0.00392 0.01959 0.02319 -0.36125 Item Value Threshold Converged? Maximum Force 0.010598 0.000015 NO RMS Force 0.002162 0.000010 NO Maximum Displacement 0.229045 0.000060 NO RMS Displacement 0.059120 0.000040 NO Predicted change in Energy=-2.545284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.884190 2.493413 -2.305675 2 6 0 4.717071 3.169280 -2.139719 3 1 0 6.928814 2.783890 -2.411921 4 1 0 4.538875 4.223785 -2.041874 5 7 0 3.700049 2.206336 -2.043219 6 1 0 2.722400 2.406066 -1.855983 7 6 0 4.236108 0.975821 -2.225335 8 1 0 3.705424 0.053379 -2.223787 9 7 0 5.551968 1.139686 -2.414141 10 6 0 6.549527 0.045642 -2.648277 11 1 0 6.024783 -0.903526 -2.580511 12 1 0 7.028572 0.215193 -3.610637 13 1 0 7.351556 0.164890 -1.921641 14 17 0 8.944918 2.009843 -2.904295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358861 0.000000 3 H 1.089452 2.261510 0.000000 4 H 2.207634 1.073922 2.814612 0.000000 5 N 2.218505 1.403890 3.300671 2.184887 0.000000 6 H 3.194803 2.154463 4.259781 2.576478 1.015257 7 C 2.241810 2.247202 3.248783 3.267200 1.354508 8 H 3.272231 3.277093 4.228632 4.256762 2.160523 9 N 1.398110 2.211698 2.144555 3.267507 2.169085 10 C 2.559616 3.656999 2.774478 4.676251 3.626875 11 H 3.410938 4.300251 3.800359 5.365386 3.919734 12 H 2.864057 4.029053 2.836384 4.972767 4.183362 13 H 2.778969 4.001803 2.697823 4.939662 4.185187 14 Cl 3.155985 4.450119 2.215007 5.005849 5.318713 6 7 8 9 10 6 H 0.000000 7 C 2.115026 0.000000 8 H 2.576189 1.064203 0.000000 9 N 3.149875 1.339398 2.150820 0.000000 10 C 4.565767 2.529035 2.875618 1.498959 0.000000 11 H 4.731181 2.618674 2.534235 2.103794 1.086677 12 H 5.140219 3.208656 3.604560 2.113445 1.088286 13 H 5.143566 3.233552 3.660329 2.105066 1.088793 14 Cl 6.322632 4.868581 5.634106 3.536882 3.108300 11 12 13 14 11 H 0.000000 12 H 1.822164 0.000000 13 H 1.826458 1.720336 0.000000 14 Cl 4.137601 2.718836 2.628357 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 0.350994 -0.767598 0.055454 2 6 0 1.553383 -1.396452 -0.017399 3 1 0 -0.685807 -1.099903 0.094457 4 1 0 1.783271 -2.445413 -0.029219 5 7 0 2.536938 -0.394712 -0.010671 6 1 0 3.538601 -0.559682 0.003535 7 6 0 1.934112 0.818256 -0.011744 8 1 0 2.424176 1.762822 -0.024461 9 7 0 0.611876 0.604778 -0.001427 10 6 0 -0.449519 1.663176 0.009109 11 1 0 0.044416 2.629521 0.064547 12 1 0 -1.071305 1.537570 -0.875183 13 1 0 -1.118703 1.455719 0.842551 14 17 0 -2.781774 -0.391493 -0.012003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6834857 1.0764214 0.8799877 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 340.0559602480 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= 5.42D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.001474 0.000003 0.011467 Ang= 1.32 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) = -722.660934655 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.002509514 0.000617784 -0.010116874 2 6 -0.004122414 0.000516973 0.009826704 3 1 0.005943545 -0.000167611 -0.002772345 4 1 -0.001147912 -0.000711676 0.000949343 5 7 -0.002876848 0.003299650 -0.003314507 6 1 0.000761787 -0.001397033 -0.001745258 7 6 0.001067399 0.008364005 -0.000892385 8 1 -0.003208878 -0.006390157 -0.000098247 9 7 0.004913195 -0.005795020 0.006593109 10 6 -0.001383154 0.005082243 0.000880672 11 1 -0.001165557 -0.003200706 0.000162306 12 1 -0.000777192 -0.000556113 -0.001665573 13 1 0.000643513 -0.001682922 0.001265078 14 17 -0.001156999 0.002020582 0.000927979 ------------------------------------------------------------------- Cartesian Forces: Max 0.010116874 RMS 0.003727430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007195218 RMS 0.001765061 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.47D-03 DEPred=-2.55D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.0182D+00 1.4218D+00 Trust test= 5.79D-01 RLast= 4.74D-01 DXMaxT set to 1.42D+00 ITU= 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00242 0.00428 0.00610 0.01113 Eigenvalues --- 0.01225 0.02021 0.02706 0.03171 0.04311 Eigenvalues --- 0.05372 0.05608 0.06108 0.07032 0.08989 Eigenvalues --- 0.09260 0.09880 0.15031 0.16027 0.16066 Eigenvalues --- 0.17230 0.22902 0.24053 0.27427 0.30019 Eigenvalues --- 0.33403 0.33794 0.34330 0.34907 0.36475 Eigenvalues --- 0.37072 0.37291 0.41615 0.47781 0.51169 Eigenvalues --- 0.59391 RFO step: Lambda=-2.62552016D-03 EMin= 2.35965795D-03 Quartic linear search produced a step of -0.25658. Iteration 1 RMS(Cart)= 0.03760566 RMS(Int)= 0.00158716 Iteration 2 RMS(Cart)= 0.00159360 RMS(Int)= 0.00082018 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00082018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56788 0.00720 0.00315 0.00326 0.00628 2.57415 R2 2.05877 0.00369 -0.00351 0.01827 0.01476 2.07353 R3 2.64204 0.00215 -0.00136 0.00781 0.00643 2.64847 R4 2.02942 -0.00042 -0.00007 -0.00176 -0.00182 2.02760 R5 2.65297 -0.00087 -0.00182 -0.00098 -0.00284 2.65012 R6 4.18576 -0.00249 0.05594 -0.20072 -0.14488 4.04087 R7 1.91856 -0.00133 0.00018 -0.00456 -0.00438 1.91418 R8 2.55965 0.00012 0.00554 -0.02719 -0.02148 2.53817 R9 2.01105 0.00714 0.00063 0.01296 0.01359 2.02464 R10 2.53110 0.00258 0.00613 -0.01468 -0.00842 2.52268 R11 2.83262 -0.00205 0.00401 -0.02029 -0.01621 2.81641 R12 2.05352 0.00337 0.00015 0.01000 0.01015 2.06367 R13 2.05656 0.00112 0.00060 0.00093 0.00144 2.05800 R14 2.05752 0.00126 0.00046 0.00074 0.00144 2.05897 R15 5.13786 0.00066 -0.04138 0.12553 0.08297 5.22083 R16 4.96688 0.00157 -0.03672 0.11647 0.08090 5.04778 A1 2.35019 0.00234 -0.01024 0.03901 0.02850 2.37869 A2 1.86186 -0.00165 0.00350 -0.01588 -0.01402 1.84784 A3 2.06967 -0.00057 0.00712 -0.02011 -0.01316 2.05651 A4 2.26794 0.00093 -0.00056 0.00679 0.00619 2.27413 A5 1.86445 0.00101 0.00018 0.00763 0.00644 1.87089 A6 2.14962 -0.00183 0.00062 -0.01219 -0.01155 2.13807 A7 2.50018 -0.00056 -0.03785 0.10913 0.07138 2.57157 A8 2.18381 0.00140 0.00563 -0.00251 0.00334 2.18715 A9 1.90411 -0.00036 -0.00057 0.00152 0.00017 1.90429 A10 2.19520 -0.00106 -0.00504 0.00124 -0.00355 2.19165 A11 2.20173 -0.00066 0.00083 -0.00337 -0.00229 2.19944 A12 1.87194 0.00217 0.00068 0.00508 0.00525 1.87719 A13 2.20950 -0.00151 -0.00151 -0.00174 -0.00298 2.20652 A14 1.91874 -0.00083 -0.00304 0.00925 0.00528 1.92402 A15 2.16600 0.00062 0.01684 -0.03708 -0.02001 2.14600 A16 2.19756 0.00026 -0.01361 0.02894 0.01560 2.21317 A17 1.88221 0.00037 -0.00491 0.01675 0.01194 1.89416 A18 1.89374 -0.00051 0.00174 -0.01352 -0.01227 1.88147 A19 1.88183 0.00057 0.00567 -0.01466 -0.00863 1.87320 A20 1.98645 -0.00033 0.00115 -0.00177 -0.00103 1.98542 A21 1.99298 -0.00023 0.00196 -0.00317 -0.00084 1.99214 A22 1.82228 0.00015 -0.00507 0.01422 0.00917 1.83146 A23 1.75520 0.00002 -0.00166 0.00210 0.00119 1.75639 A24 1.84827 -0.00059 -0.00427 0.00715 0.00223 1.85050 A25 1.20988 0.00045 0.01685 -0.04662 -0.02989 1.17999 A26 1.17061 0.00078 0.01761 -0.03898 -0.02188 1.14873 A27 0.65426 0.00029 0.00425 -0.01232 -0.00800 0.64626 D1 -0.03324 0.00097 0.00744 0.02713 0.03664 0.00340 D2 -3.12299 -0.00153 -0.01165 -0.02143 -0.03027 3.12992 D3 -3.11353 -0.00143 -0.00954 -0.03500 -0.04383 3.12582 D4 0.07990 -0.00392 -0.02864 -0.08356 -0.11074 -0.03084 D5 -2.97285 -0.00229 -0.02093 -0.07313 -0.09595 -3.06880 D6 0.10186 0.00031 -0.00238 -0.00491 -0.00822 0.09364 D7 -0.07483 0.00332 0.02907 0.07602 0.10373 0.02889 D8 3.10940 0.00189 0.01398 0.04831 0.06162 -3.11216 D9 3.11641 0.00125 0.01526 0.02326 0.03910 -3.12768 D10 0.01746 -0.00018 0.00017 -0.00445 -0.00301 0.01445 D11 3.07036 0.00224 0.02207 0.08724 0.10909 -3.10373 D12 -0.05999 0.00342 0.01912 0.06396 0.08336 0.02337 D13 -0.02375 -0.00014 0.00456 0.04213 0.04798 0.02423 D14 3.12908 0.00104 0.00162 0.01885 0.02225 -3.13185 D15 0.24135 -0.00003 0.00210 0.00975 0.01180 0.25315 D16 -0.46423 -0.00019 0.00208 0.01008 0.01220 -0.45203 D17 -3.12203 -0.00112 -0.00337 -0.01322 -0.01629 -3.13832 D18 0.01366 -0.00142 -0.00116 -0.01748 -0.01893 -0.00528 D19 0.03090 0.00005 -0.00634 -0.03665 -0.04216 -0.01126 D20 -3.11660 -0.00025 -0.00413 -0.04091 -0.04480 3.12178 D21 0.03727 -0.00100 -0.01704 -0.03513 -0.05185 -0.01457 D22 3.13527 0.00047 -0.00195 -0.00880 -0.00881 3.12646 D23 -3.11026 -0.00130 -0.01482 -0.03942 -0.05450 3.11843 D24 -0.01227 0.00017 0.00026 -0.01309 -0.01146 -0.02372 D25 3.03632 0.00065 0.00036 0.01329 0.01318 3.04950 D26 -1.08767 0.00016 -0.00021 0.01321 0.01173 -1.07594 D27 0.87640 0.00036 -0.00241 0.01587 0.01226 0.88866 D28 -0.05578 -0.00098 -0.01700 -0.01802 -0.03569 -0.09147 D29 2.10343 -0.00148 -0.01757 -0.01810 -0.03715 2.06628 D30 -2.21569 -0.00127 -0.01977 -0.01544 -0.03661 -2.25230 D31 1.45093 0.00020 -0.00324 -0.00334 -0.00665 1.44428 D32 -2.73683 0.00009 -0.00751 0.00723 -0.00080 -2.73763 D33 -0.55241 -0.00030 -0.00797 0.01238 0.00415 -0.54827 D34 -1.42356 0.00035 0.00557 0.00335 0.00907 -1.41449 D35 2.76842 -0.00037 0.00652 -0.00553 0.00058 2.76900 D36 0.58815 0.00008 0.00753 -0.01164 -0.00430 0.58385 D37 -1.02423 -0.00055 -0.00118 -0.00719 -0.00778 -1.03201 D38 0.35325 0.00013 0.00612 -0.01134 -0.00516 0.34809 D39 1.13098 -0.00038 -0.00151 -0.01345 -0.01456 1.11642 D40 -0.36125 -0.00005 -0.00595 0.01097 0.00513 -0.35612 Item Value Threshold Converged? Maximum Force 0.007195 0.000015 NO RMS Force 0.001765 0.000010 NO Maximum Displacement 0.157361 0.000060 NO RMS Displacement 0.038188 0.000040 NO Predicted change in Energy=-1.702264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.894720 2.484117 -2.340926 2 6 0 4.736260 3.156491 -2.093080 3 1 0 6.951446 2.747399 -2.475087 4 1 0 4.558177 4.205986 -1.958602 5 7 0 3.706083 2.205890 -2.050955 6 1 0 2.723882 2.412530 -1.914484 7 6 0 4.228505 0.982803 -2.238456 8 1 0 3.682740 0.061080 -2.259750 9 7 0 5.545214 1.128319 -2.403304 10 6 0 6.542768 0.043200 -2.623840 11 1 0 6.033731 -0.919030 -2.536878 12 1 0 7.005215 0.208618 -3.595851 13 1 0 7.345956 0.189250 -1.902249 14 17 0 8.929558 2.077043 -2.933551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362183 0.000000 3 H 1.097263 2.284805 0.000000 4 H 2.212996 1.072957 2.849907 0.000000 5 N 2.225225 1.402385 3.317455 2.176001 0.000000 6 H 3.200186 2.152915 4.277700 2.565750 1.012938 7 C 2.245154 2.236934 3.253337 3.252063 1.343139 8 H 3.281852 3.274027 4.236404 4.247037 2.155075 9 N 1.401511 2.205477 2.145707 3.262520 2.160489 10 C 2.541276 3.638373 2.738948 4.659392 3.612784 11 H 3.411617 4.300030 3.780042 5.364462 3.926728 12 H 2.825939 4.012036 2.775681 4.964628 4.154524 13 H 2.750444 3.956191 2.651020 4.889689 4.163847 14 Cl 3.118839 4.410821 2.138338 4.959021 5.299082 6 7 8 9 10 6 H 0.000000 7 C 2.100706 0.000000 8 H 2.562798 1.071394 0.000000 9 N 3.138162 1.334943 2.151375 0.000000 10 C 4.549814 2.527289 2.883165 1.490380 0.000000 11 H 4.737274 2.639103 2.562143 2.109059 1.092047 12 H 5.100396 3.186221 3.584100 2.097527 1.089048 13 H 5.129005 3.234388 3.682850 2.091789 1.089557 14 Cl 6.297735 4.876517 5.661026 3.554578 3.151064 11 12 13 14 11 H 0.000000 12 H 1.826690 0.000000 13 H 1.831112 1.727648 0.000000 14 Cl 4.185644 2.762743 2.671169 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 0.317460 -0.748601 0.029774 2 6 0 1.511596 -1.404021 0.032643 3 1 0 -0.742506 -1.031279 0.053306 4 1 0 1.726318 -2.454954 0.058523 5 7 0 2.519078 -0.430291 -0.026638 6 1 0 3.513441 -0.618451 -0.070016 7 6 0 1.953278 0.787831 -0.034990 8 1 0 2.473081 1.723665 -0.078641 9 7 0 0.630014 0.617471 0.009993 10 6 0 -0.407507 1.687060 0.037623 11 1 0 0.093520 2.654725 0.109485 12 1 0 -1.023070 1.576884 -0.853988 13 1 0 -1.076503 1.468775 0.869447 14 17 0 -2.779817 -0.386073 -0.021288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6426281 1.0830479 0.8831179 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 340.5448236727 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= 5.28D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000059 0.000053 0.005557 Ang= 0.64 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) = -722.661851384 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.001951875 -0.001578624 0.004776208 2 6 -0.002439089 0.004319410 -0.002774708 3 1 0.003278950 0.001428792 -0.000767895 4 1 -0.000497546 0.000287796 -0.000347453 5 7 -0.003759700 0.009317295 0.002418259 6 1 -0.000657460 -0.000446469 0.000777121 7 6 -0.001454147 -0.007109241 -0.000659047 8 1 -0.000351126 -0.001933737 0.000306594 9 7 0.006795384 -0.001480875 -0.002883099 10 6 -0.000975015 0.001184123 -0.000657465 11 1 0.000605608 0.000278309 0.000004865 12 1 0.000458537 -0.002271515 -0.001010724 13 1 0.001018623 -0.002679359 0.000378548 14 17 -0.000071144 0.000684093 0.000438794 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317295 RMS 0.002741479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010152392 RMS 0.001667728 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -9.17D-04 DEPred=-1.70D-03 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.3911D+00 1.0561D+00 Trust test= 5.39D-01 RLast= 3.52D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00245 0.00426 0.00567 0.01161 Eigenvalues --- 0.01220 0.02037 0.03039 0.03600 0.04483 Eigenvalues --- 0.05570 0.05708 0.06089 0.06987 0.08809 Eigenvalues --- 0.09266 0.09889 0.15112 0.15969 0.16063 Eigenvalues --- 0.17321 0.22843 0.23987 0.26857 0.30094 Eigenvalues --- 0.33304 0.33637 0.34598 0.35927 0.36724 Eigenvalues --- 0.37079 0.39432 0.44593 0.47789 0.50023 Eigenvalues --- 0.60503 RFO step: Lambda=-5.63539500D-04 EMin= 2.40122355D-03 Quartic linear search produced a step of -0.28694. Iteration 1 RMS(Cart)= 0.02353623 RMS(Int)= 0.00042338 Iteration 2 RMS(Cart)= 0.00037287 RMS(Int)= 0.00019970 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57415 0.00491 -0.00180 0.00849 0.00665 2.58080 R2 2.07353 0.00369 -0.00424 0.01224 0.00786 2.08139 R3 2.64847 0.00259 -0.00184 0.00975 0.00777 2.65624 R4 2.02760 0.00032 0.00052 0.00013 0.00065 2.02825 R5 2.65012 0.00094 0.00082 -0.00042 0.00036 2.65048 R6 4.04087 0.00059 0.04157 -0.04730 -0.00580 4.03507 R7 1.91418 0.00065 0.00126 -0.00054 0.00072 1.91490 R8 2.53817 0.01015 0.00616 0.01509 0.02127 2.55944 R9 2.02464 0.00184 -0.00390 0.00821 0.00431 2.02895 R10 2.52268 0.00550 0.00242 0.00691 0.00937 2.53205 R11 2.81641 0.00199 0.00465 -0.00116 0.00349 2.81990 R12 2.06367 -0.00053 -0.00291 0.00330 0.00039 2.06406 R13 2.05800 0.00055 -0.00041 0.00201 0.00165 2.05966 R14 2.05897 0.00052 -0.00041 0.00184 0.00144 2.06040 R15 5.22083 0.00071 -0.02381 0.04224 0.01870 5.23953 R16 5.04778 0.00019 -0.02321 0.03698 0.01364 5.06142 A1 2.37869 -0.00076 -0.00818 0.00566 -0.00240 2.37629 A2 1.84784 0.00280 0.00402 0.00274 0.00728 1.85513 A3 2.05651 -0.00203 0.00378 -0.00831 -0.00479 2.05172 A4 2.27413 0.00053 -0.00178 0.00511 0.00339 2.27752 A5 1.87089 -0.00025 -0.00185 0.00097 -0.00050 1.87039 A6 2.13807 -0.00026 0.00331 -0.00616 -0.00280 2.13528 A7 2.57157 -0.00041 -0.02048 0.02161 0.00085 2.57242 A8 2.18715 0.00073 -0.00096 0.00391 0.00277 2.18992 A9 1.90429 -0.00045 -0.00005 -0.00106 -0.00088 1.90341 A10 2.19165 -0.00028 0.00102 -0.00265 -0.00181 2.18984 A11 2.19944 0.00073 0.00066 0.00250 0.00269 2.20213 A12 1.87719 -0.00021 -0.00151 0.00192 0.00048 1.87767 A13 2.20652 -0.00051 0.00085 -0.00408 -0.00367 2.20285 A14 1.92402 -0.00183 -0.00151 -0.00467 -0.00584 1.91819 A15 2.14600 0.00160 0.00574 0.00175 0.00717 2.15317 A16 2.21317 0.00023 -0.00448 0.00295 -0.00165 2.21152 A17 1.89416 0.00043 -0.00343 0.00381 0.00031 1.89446 A18 1.88147 0.00034 0.00352 0.00466 0.00829 1.88976 A19 1.87320 0.00033 0.00248 0.00491 0.00743 1.88063 A20 1.98542 -0.00044 0.00029 -0.00435 -0.00399 1.98143 A21 1.99214 -0.00073 0.00024 -0.00677 -0.00660 1.98554 A22 1.83146 0.00014 -0.00263 -0.00132 -0.00411 1.82734 A23 1.75639 -0.00066 -0.00034 -0.00498 -0.00546 1.75094 A24 1.85050 -0.00042 -0.00064 -0.00240 -0.00296 1.84754 A25 1.17999 0.00133 0.00858 -0.00819 0.00054 1.18053 A26 1.14873 0.00146 0.00628 0.00690 0.01333 1.16205 A27 0.64626 0.00015 0.00230 -0.00493 -0.00271 0.64355 D1 0.00340 -0.00048 -0.01051 -0.00235 -0.01331 -0.00991 D2 3.12992 0.00043 0.00869 -0.00937 -0.00116 3.12876 D3 3.12582 0.00059 0.01258 0.00426 0.01672 -3.14064 D4 -0.03084 0.00150 0.03178 -0.00276 0.02887 -0.00197 D5 -3.06880 0.00091 0.02753 -0.00412 0.02371 -3.04509 D6 0.09364 -0.00029 0.00236 -0.01142 -0.00890 0.08474 D7 0.02889 -0.00130 -0.02976 0.00335 -0.02616 0.00274 D8 -3.11216 -0.00101 -0.01768 -0.03434 -0.05190 3.11913 D9 -3.12768 -0.00046 -0.01122 0.00867 -0.00269 -3.13036 D10 0.01445 -0.00017 0.00086 -0.02902 -0.02843 -0.01398 D11 -3.10373 -0.00095 -0.03130 -0.01249 -0.04382 3.13563 D12 0.02337 -0.00134 -0.02392 0.00117 -0.02277 0.00060 D13 0.02423 -0.00012 -0.01377 -0.01873 -0.03282 -0.00859 D14 -3.13185 -0.00052 -0.00639 -0.00507 -0.01177 3.13956 D15 0.25315 0.00023 -0.00339 0.02646 0.02294 0.27609 D16 -0.45203 0.00050 -0.00350 0.03093 0.02757 -0.42445 D17 -3.13832 0.00035 0.00468 -0.04009 -0.03558 3.10929 D18 -0.00528 0.00050 0.00543 0.00093 0.00639 0.00111 D19 -0.01126 -0.00004 0.01210 -0.02632 -0.01448 -0.02575 D20 3.12178 0.00011 0.01285 0.01471 0.02748 -3.13392 D21 -0.01457 0.00051 0.01488 -0.00265 0.01219 -0.00238 D22 3.12646 0.00021 0.00253 0.03684 0.03901 -3.11771 D23 3.11843 0.00067 0.01564 0.03863 0.05422 -3.11054 D24 -0.02372 0.00037 0.00329 0.07813 0.08104 0.05731 D25 3.04950 -0.00008 -0.00378 0.03182 0.02818 3.07768 D26 -1.07594 -0.00013 -0.00337 0.03172 0.02863 -1.04730 D27 0.88866 0.00035 -0.00352 0.03474 0.03145 0.92012 D28 -0.09147 0.00026 0.01024 -0.01234 -0.00201 -0.09348 D29 2.06628 0.00020 0.01066 -0.01244 -0.00156 2.06472 D30 -2.25230 0.00069 0.01051 -0.00942 0.00126 -2.25104 D31 1.44428 -0.00046 0.00191 -0.01127 -0.00922 1.43507 D32 -2.73763 0.00006 0.00023 -0.00594 -0.00556 -2.74319 D33 -0.54827 -0.00105 -0.00119 -0.01827 -0.01936 -0.56762 D34 -1.41449 0.00060 -0.00260 0.01362 0.01094 -1.40355 D35 2.76900 0.00028 -0.00017 0.00958 0.00949 2.77849 D36 0.58385 0.00120 0.00123 0.02043 0.02168 0.60553 D37 -1.03201 -0.00011 0.00223 -0.01171 -0.00961 -1.04162 D38 0.34809 0.00062 0.00148 0.01102 0.01247 0.36056 D39 1.11642 -0.00032 0.00418 -0.03258 -0.02835 1.08807 D40 -0.35612 -0.00064 -0.00147 -0.01142 -0.01289 -0.36901 Item Value Threshold Converged? Maximum Force 0.010152 0.000015 NO RMS Force 0.001668 0.000010 NO Maximum Displacement 0.105230 0.000060 NO RMS Displacement 0.023501 0.000040 NO Predicted change in Energy=-4.674754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.894474 2.486600 -2.326850 2 6 0 4.729115 3.166190 -2.114166 3 1 0 6.955730 2.750960 -2.457160 4 1 0 4.545727 4.218030 -2.004707 5 7 0 3.700079 2.214973 -2.055081 6 1 0 2.719316 2.418413 -1.901681 7 6 0 4.228911 0.980092 -2.227699 8 1 0 3.690798 0.051303 -2.204064 9 7 0 5.550886 1.125129 -2.391048 10 6 0 6.543166 0.039178 -2.641706 11 1 0 6.029389 -0.922531 -2.577158 12 1 0 7.009495 0.219189 -3.610244 13 1 0 7.351848 0.154611 -1.919555 14 17 0 8.935323 2.081561 -2.895894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365701 0.000000 3 H 1.101422 2.290824 0.000000 4 H 2.218276 1.073303 2.857468 0.000000 5 N 2.227781 1.402576 3.323885 2.174832 0.000000 6 H 3.204223 2.154904 4.285598 2.566128 1.013320 7 C 2.247998 2.245466 3.259474 3.261034 1.354397 8 H 3.286630 3.284617 4.244054 4.258200 2.168813 9 N 1.405623 2.217634 2.149717 3.275002 2.173963 10 C 2.551433 3.653393 2.749187 4.675290 3.627858 11 H 3.420969 4.315404 3.790388 5.380922 3.942357 12 H 2.833994 4.015370 2.782510 4.963732 4.165804 13 H 2.779928 3.998276 2.680851 4.938922 4.195101 14 Cl 3.120037 4.413582 2.135269 4.962587 5.304012 6 7 8 9 10 6 H 0.000000 7 C 2.110435 0.000000 8 H 2.576514 1.073673 0.000000 9 N 3.151167 1.339901 2.155921 0.000000 10 C 4.564015 2.532291 2.885772 1.492227 0.000000 11 H 4.751291 2.642691 2.560578 2.111046 1.092253 12 H 5.114823 3.197195 3.608224 2.105875 1.089923 13 H 5.156111 3.244859 3.673541 2.099447 1.090318 14 Cl 6.304020 4.879552 5.666182 3.553034 3.155686 11 12 13 14 11 H 0.000000 12 H 1.825212 0.000000 13 H 1.827997 1.726212 0.000000 14 Cl 4.191731 2.772641 2.678389 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 0.319431 -0.749131 0.035495 2 6 0 1.515068 -1.408625 0.009850 3 1 0 -0.744407 -1.033704 0.055442 4 1 0 1.731267 -2.459928 0.010235 5 7 0 2.524162 -0.435071 -0.023952 6 1 0 3.520116 -0.620862 -0.043280 7 6 0 1.953836 0.793377 -0.018218 8 1 0 2.473104 1.733102 -0.010906 9 7 0 0.625381 0.622696 0.019349 10 6 0 -0.412338 1.694984 0.010491 11 1 0 0.088899 2.663939 0.064389 12 1 0 -1.024450 1.570862 -0.882732 13 1 0 -1.093077 1.505681 0.840883 14 17 0 -2.779661 -0.391536 -0.013384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991049 1.0818605 0.8805608 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 339.7335822074 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= 5.38D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000595 0.000062 -0.000570 Ang= 0.09 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.662272546 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.001010225 -0.001108796 0.000440581 2 6 -0.000108600 -0.000539327 -0.000266906 3 1 0.001070527 0.000892402 -0.000705218 4 1 0.000133394 0.000070854 -0.000013047 5 7 0.001164810 -0.000068363 0.000192799 6 1 -0.000465270 -0.000564204 0.000003423 7 6 -0.001211381 -0.000357911 0.001841824 8 1 -0.000267402 -0.000074165 -0.001139537 9 7 0.001134621 0.002889154 -0.001561577 10 6 0.000126959 0.000695948 0.001249823 11 1 0.000148916 0.000527635 -0.000045909 12 1 -0.000719039 -0.001185272 -0.000752365 13 1 0.000197464 -0.001717584 0.000363479 14 17 -0.000194774 0.000539627 0.000392631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889154 RMS 0.000901167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288740 RMS 0.000407272 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -4.21D-04 DEPred=-4.67D-04 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.3911D+00 5.3224D-01 Trust test= 9.01D-01 RLast= 1.77D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00296 0.00435 0.00675 0.01152 Eigenvalues --- 0.01214 0.02041 0.02667 0.03612 0.04416 Eigenvalues --- 0.05484 0.05704 0.06108 0.07085 0.08642 Eigenvalues --- 0.09284 0.09776 0.14254 0.16015 0.16049 Eigenvalues --- 0.17115 0.23089 0.23993 0.27155 0.30140 Eigenvalues --- 0.32442 0.33532 0.34646 0.35642 0.37057 Eigenvalues --- 0.37216 0.40485 0.44376 0.47799 0.49508 Eigenvalues --- 0.59986 RFO step: Lambda=-4.06880325D-04 EMin= 2.44336013D-03 Quartic linear search produced a step of -0.07281. Iteration 1 RMS(Cart)= 0.01874298 RMS(Int)= 0.00122148 Iteration 2 RMS(Cart)= 0.00084609 RMS(Int)= 0.00066937 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00066937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58080 -0.00006 -0.00048 0.00739 0.00627 2.58707 R2 2.08139 0.00111 -0.00057 0.01023 0.00958 2.09096 R3 2.65624 -0.00106 -0.00057 0.00394 0.00321 2.65945 R4 2.02825 0.00005 -0.00005 0.00051 0.00046 2.02871 R5 2.65048 0.00013 -0.00003 -0.00140 -0.00161 2.64888 R6 4.03507 -0.00001 0.00042 -0.01245 -0.01213 4.02294 R7 1.91490 0.00034 -0.00005 0.00088 0.00082 1.91572 R8 2.55944 -0.00098 -0.00155 0.00615 0.00513 2.56457 R9 2.02895 0.00017 -0.00031 0.00784 0.00752 2.03647 R10 2.53205 0.00076 -0.00068 0.00608 0.00590 2.53795 R11 2.81990 0.00015 -0.00025 0.00158 0.00143 2.82133 R12 2.06406 -0.00054 -0.00003 0.00148 0.00145 2.06551 R13 2.05966 0.00008 -0.00012 0.00188 0.00179 2.06145 R14 2.06040 0.00011 -0.00010 0.00209 0.00196 2.06236 R15 5.23953 0.00035 -0.00136 0.01389 0.01260 5.25213 R16 5.06142 0.00032 -0.00099 0.00690 0.00589 5.06731 A1 2.37629 0.00039 0.00017 -0.00370 -0.00351 2.37279 A2 1.85513 -0.00037 -0.00053 -0.00008 -0.00078 1.85435 A3 2.05172 -0.00002 0.00035 0.00361 0.00401 2.05573 A4 2.27752 -0.00023 -0.00025 0.00194 0.00174 2.27926 A5 1.87039 0.00017 0.00004 0.00170 0.00163 1.87202 A6 2.13528 0.00006 0.00020 -0.00364 -0.00338 2.13189 A7 2.57242 -0.00078 -0.00006 -0.01580 -0.01599 2.55644 A8 2.18992 0.00056 -0.00020 0.00607 0.00522 2.19514 A9 1.90341 0.00012 0.00006 -0.00087 0.00002 1.90343 A10 2.18984 -0.00068 0.00013 -0.00502 -0.00552 2.18432 A11 2.20213 0.00021 -0.00020 0.00420 0.00006 2.20220 A12 1.87767 -0.00044 -0.00003 0.00153 0.00001 1.87767 A13 2.20285 0.00025 0.00027 -0.00136 -0.00495 2.19790 A14 1.91819 0.00052 0.00042 -0.00223 -0.00096 1.91723 A15 2.15317 0.00077 -0.00052 0.01153 0.01075 2.16392 A16 2.21152 -0.00129 0.00012 -0.00916 -0.00963 2.20189 A17 1.89446 0.00010 -0.00002 -0.00228 -0.00240 1.89206 A18 1.88976 -0.00029 -0.00060 0.00486 0.00444 1.89421 A19 1.88063 0.00031 -0.00054 0.01306 0.01253 1.89316 A20 1.98143 -0.00029 0.00029 -0.00486 -0.00456 1.97687 A21 1.98554 -0.00033 0.00048 -0.00782 -0.00732 1.97822 A22 1.82734 0.00052 0.00030 -0.00137 -0.00127 1.82607 A23 1.75094 -0.00049 0.00040 -0.01100 -0.01073 1.74020 A24 1.84754 -0.00052 0.00022 -0.00790 -0.00777 1.83977 A25 1.18053 0.00035 -0.00004 0.01098 0.01083 1.19136 A26 1.16205 0.00053 -0.00097 0.02218 0.02117 1.18322 A27 0.64355 0.00012 0.00020 -0.00112 -0.00098 0.64257 D1 -0.00991 0.00000 0.00097 -0.00797 -0.00695 -0.01686 D2 3.12876 0.00002 0.00008 -0.00886 -0.00876 3.12000 D3 -3.14064 0.00003 -0.00122 0.01249 0.01129 -3.12935 D4 -0.00197 0.00005 -0.00210 0.01160 0.00948 0.00751 D5 -3.04509 -0.00009 -0.00173 -0.01746 -0.01914 -3.06424 D6 0.08474 -0.00012 0.00065 -0.03963 -0.03896 0.04577 D7 0.00274 0.00000 0.00190 -0.01674 -0.01475 -0.01201 D8 3.11913 0.00013 0.00378 -0.01115 -0.00720 3.11193 D9 -3.13036 0.00002 0.00020 -0.00070 -0.00037 -3.13073 D10 -0.01398 0.00015 0.00207 0.00488 0.00718 -0.00679 D11 3.13563 0.00010 0.00319 0.02712 0.03048 -3.11708 D12 0.00060 -0.00009 0.00166 -0.00294 -0.00131 -0.00071 D13 -0.00859 0.00012 0.00239 0.02634 0.02886 0.02027 D14 3.13956 -0.00008 0.00086 -0.00372 -0.00293 3.13663 D15 0.27609 0.00009 -0.00167 0.03541 0.03368 0.30977 D16 -0.42445 0.00008 -0.00201 0.04143 0.03934 -0.38512 D17 3.10929 0.00049 0.00259 0.12951 0.13225 -3.04165 D18 0.00111 0.00009 -0.00046 -0.00748 -0.00787 -0.00676 D19 -0.02575 0.00030 0.00105 0.09940 0.10065 0.07491 D20 -3.13392 -0.00010 -0.00200 -0.03759 -0.03947 3.10979 D21 -0.00238 -0.00006 -0.00089 0.01497 0.01400 0.01162 D22 -3.11771 -0.00024 -0.00284 0.00877 0.00587 -3.11185 D23 -3.11054 -0.00046 -0.00395 -0.12223 -0.12581 3.04683 D24 0.05731 -0.00064 -0.00590 -0.12843 -0.13394 -0.07663 D25 3.07768 -0.00003 -0.00205 0.00712 0.00505 3.08273 D26 -1.04730 -0.00050 -0.00208 0.00279 0.00074 -1.04656 D27 0.92012 0.00012 -0.00229 0.00999 0.00772 0.92783 D28 -0.09348 0.00016 0.00015 0.01385 0.01405 -0.07943 D29 2.06472 -0.00031 0.00011 0.00952 0.00974 2.07446 D30 -2.25104 0.00031 -0.00009 0.01672 0.01671 -2.23433 D31 1.43507 -0.00007 0.00067 -0.01077 -0.01000 1.42507 D32 -2.74319 -0.00032 0.00040 -0.01336 -0.01286 -2.75605 D33 -0.56762 -0.00055 0.00141 -0.02715 -0.02569 -0.59331 D34 -1.40355 0.00050 -0.00080 0.01958 0.01861 -1.38494 D35 2.77849 0.00036 -0.00069 0.01827 0.01755 2.79604 D36 0.60553 0.00056 -0.00158 0.03021 0.02864 0.63417 D37 -1.04162 -0.00021 0.00070 -0.00671 -0.00615 -1.04777 D38 0.36056 0.00021 -0.00091 0.01663 0.01567 0.37624 D39 1.08807 -0.00031 0.00206 -0.02670 -0.02479 1.06329 D40 -0.36901 -0.00018 0.00094 -0.01692 -0.01593 -0.38494 Item Value Threshold Converged? Maximum Force 0.001289 0.000015 NO RMS Force 0.000407 0.000010 NO Maximum Displacement 0.120757 0.000060 NO RMS Displacement 0.018749 0.000040 NO Predicted change in Energy=-2.192405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.897418 2.494525 -2.323867 2 6 0 4.726156 3.170709 -2.111431 3 1 0 6.958868 2.769578 -2.472161 4 1 0 4.534326 4.222646 -2.015837 5 7 0 3.703128 2.215743 -2.032139 6 1 0 2.717591 2.412697 -1.899376 7 6 0 4.237907 0.978971 -2.193864 8 1 0 3.690214 0.053833 -2.267966 9 7 0 5.559406 1.129558 -2.380090 10 6 0 6.543304 0.036026 -2.635301 11 1 0 6.021008 -0.921548 -2.564908 12 1 0 7.004285 0.204828 -3.609470 13 1 0 7.363043 0.134986 -1.921657 14 17 0 8.927601 2.081146 -2.898944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369018 0.000000 3 H 1.106491 2.296963 0.000000 4 H 2.222454 1.073549 2.863222 0.000000 5 N 2.231084 1.401725 3.331696 2.172284 0.000000 6 H 3.209079 2.157285 4.294634 2.567100 1.013755 7 C 2.251174 2.246975 3.269152 3.262052 1.357110 8 H 3.291179 3.288251 4.254535 4.260880 2.174773 9 N 1.407320 2.220987 2.157924 3.278820 2.178678 10 C 2.560933 3.660970 2.769768 4.684817 3.630643 11 H 3.426797 4.316116 3.809541 5.382791 3.936878 12 H 2.849674 4.028703 2.805972 4.978275 4.174852 13 H 2.806645 4.025519 2.721671 4.971868 4.211500 14 Cl 3.111849 4.411289 2.128848 4.966565 5.297602 6 7 8 9 10 6 H 0.000000 7 C 2.110368 0.000000 8 H 2.578002 1.077655 0.000000 9 N 3.154908 1.343026 2.159546 0.000000 10 C 4.563576 2.529598 2.876695 1.492983 0.000000 11 H 4.740537 2.632318 2.544041 2.110515 1.093022 12 H 5.116137 3.202513 3.578477 2.110492 1.090872 13 H 5.173847 3.248521 3.690012 2.110081 1.091354 14 Cl 6.298674 4.868795 5.651403 3.538286 3.152284 11 12 13 14 11 H 0.000000 12 H 1.823916 0.000000 13 H 1.825128 1.726933 0.000000 14 Cl 4.192378 2.779309 2.681505 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 0.317476 -0.755176 0.033282 2 6 0 1.519921 -1.408998 0.004093 3 1 0 -0.748703 -1.051054 0.039585 4 1 0 1.744081 -2.458810 -0.008347 5 7 0 2.524431 -0.431540 -0.015135 6 1 0 3.521852 -0.607583 -0.058275 7 6 0 1.947791 0.796862 0.001042 8 1 0 2.458894 1.740804 -0.094277 9 7 0 0.616621 0.619929 0.021075 10 6 0 -0.415679 1.698436 0.007738 11 1 0 0.093436 2.664177 0.061069 12 1 0 -1.026750 1.582375 -0.888434 13 1 0 -1.105569 1.526961 0.835809 14 17 0 -2.773039 -0.394255 -0.012097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803318 1.0852982 0.8821335 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 339.5715075220 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= 5.46D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000043 -0.000788 Ang= 0.09 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.662060297 A.U. after 12 cycles NFock= 12 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 -0.001121249 -0.000020880 -0.000683337 2 6 0.001731096 -0.001753887 0.000360771 3 1 -0.001511270 -0.000698221 0.000431258 4 1 0.000645434 -0.000041447 0.000449550 5 7 0.002067078 -0.003265010 -0.000750332 6 1 0.000021698 -0.000117507 0.000539245 7 6 -0.001756619 0.000264720 -0.005730083 8 1 0.001448282 0.001961429 0.003377336 9 7 -0.000473270 0.003343505 0.001336009 10 6 0.001143041 -0.000206791 0.000356901 11 1 0.000020999 0.000924697 -0.000105864 12 1 -0.001323800 -0.000602595 -0.000129527 13 1 -0.001007962 -0.000377023 0.000342514 14 17 0.000116543 0.000589012 0.000205561 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730083 RMS 0.001542950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629733 RMS 0.000864325 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= 2.12D-04 DEPred=-2.19D-04 R=-9.68D-01 Trust test=-9.68D-01 RLast= 2.77D-01 DXMaxT set to 7.11D-01 ITU= -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00241 0.00338 0.00624 0.00932 0.01090 Eigenvalues --- 0.01536 0.01982 0.02298 0.03613 0.04435 Eigenvalues --- 0.05417 0.05638 0.06110 0.07132 0.08480 Eigenvalues --- 0.09303 0.09643 0.13112 0.15904 0.16115 Eigenvalues --- 0.16980 0.23037 0.24056 0.27713 0.30144 Eigenvalues --- 0.32087 0.33519 0.34728 0.35818 0.37055 Eigenvalues --- 0.37338 0.40602 0.44345 0.47804 0.50379 Eigenvalues --- 0.61079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-7.12604088D-04. DidBck=T Rises=T En-DIIS coefs: 0.41427 0.58573 Iteration 1 RMS(Cart)= 0.01749525 RMS(Int)= 0.00072508 Iteration 2 RMS(Cart)= 0.00066546 RMS(Int)= 0.00012719 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58707 -0.00315 -0.00367 0.00449 0.00073 2.58780 R2 2.09096 -0.00170 -0.00561 0.00799 0.00240 2.09337 R3 2.65945 -0.00237 -0.00188 -0.00046 -0.00238 2.65707 R4 2.02871 -0.00012 -0.00027 0.00017 -0.00010 2.02861 R5 2.64888 -0.00009 0.00094 -0.00126 -0.00030 2.64858 R6 4.02294 -0.00017 0.00711 -0.02543 -0.01832 4.00462 R7 1.91572 0.00003 -0.00048 0.00062 0.00014 1.91586 R8 2.56457 -0.00363 -0.00300 0.00073 -0.00218 2.56239 R9 2.03647 -0.00265 -0.00441 0.00530 0.00090 2.03737 R10 2.53795 -0.00170 -0.00346 0.00458 0.00116 2.53911 R11 2.82133 -0.00080 -0.00084 0.00027 -0.00056 2.82077 R12 2.06551 -0.00083 -0.00085 0.00040 -0.00046 2.06506 R13 2.06145 -0.00052 -0.00105 0.00089 -0.00019 2.06126 R14 2.06236 -0.00058 -0.00115 0.00123 0.00012 2.06248 R15 5.25213 0.00027 -0.00738 0.02928 0.02178 5.27391 R16 5.06731 0.00013 -0.00345 0.02214 0.01877 5.08609 A1 2.37279 0.00019 0.00205 0.00300 0.00502 2.37781 A2 1.85435 -0.00043 0.00046 -0.00105 -0.00066 1.85369 A3 2.05573 0.00025 -0.00235 -0.00178 -0.00408 2.05165 A4 2.27926 -0.00052 -0.00102 0.00084 -0.00022 2.27905 A5 1.87202 -0.00009 -0.00096 0.00116 0.00027 1.87229 A6 2.13189 0.00062 0.00198 -0.00200 -0.00006 2.13184 A7 2.55644 0.00011 0.00936 -0.00107 0.00835 2.56479 A8 2.19514 0.00000 -0.00306 0.00717 0.00367 2.19881 A9 1.90343 0.00020 -0.00001 0.00006 -0.00004 1.90339 A10 2.18432 -0.00018 0.00323 -0.00646 -0.00365 2.18067 A11 2.20220 0.00012 -0.00004 0.00327 0.00281 2.20501 A12 1.87767 -0.00059 0.00000 -0.00010 -0.00013 1.87754 A13 2.19790 0.00066 0.00290 0.00021 0.00270 2.20060 A14 1.91723 0.00092 0.00056 0.00001 0.00061 1.91783 A15 2.16392 0.00044 -0.00629 0.01030 0.00395 2.16786 A16 2.20189 -0.00136 0.00564 -0.00992 -0.00440 2.19749 A17 1.89206 -0.00004 0.00141 -0.00278 -0.00137 1.89069 A18 1.89421 -0.00035 -0.00260 0.00172 -0.00096 1.89324 A19 1.89316 -0.00027 -0.00734 0.01226 0.00499 1.89814 A20 1.97687 -0.00016 0.00267 -0.00467 -0.00203 1.97484 A21 1.97822 -0.00001 0.00429 -0.00579 -0.00148 1.97674 A22 1.82607 0.00081 0.00075 0.00041 0.00124 1.82731 A23 1.74020 -0.00043 0.00629 -0.01086 -0.00446 1.73574 A24 1.83977 -0.00033 0.00455 -0.00773 -0.00318 1.83658 A25 1.19136 -0.00040 -0.00634 0.00574 -0.00061 1.19075 A26 1.18322 -0.00042 -0.01240 0.01277 0.00031 1.18353 A27 0.64257 0.00000 0.00058 -0.00294 -0.00233 0.64023 D1 -0.01686 -0.00002 0.00407 -0.00059 0.00350 -0.01335 D2 3.12000 0.00039 0.00513 -0.00204 0.00324 3.12324 D3 -3.12935 -0.00070 -0.00661 -0.00814 -0.01484 3.13900 D4 0.00751 -0.00029 -0.00555 -0.00959 -0.01510 -0.00759 D5 -3.06424 -0.00064 0.01121 -0.05435 -0.04327 -3.10750 D6 0.04577 0.00009 0.02282 -0.04613 -0.02334 0.02243 D7 -0.01201 0.00046 0.00864 0.00826 0.01683 0.00482 D8 3.11193 0.00063 0.00422 0.03150 0.03562 -3.13563 D9 -3.13073 -0.00007 0.00022 0.00224 0.00235 -3.12838 D10 -0.00679 0.00010 -0.00421 0.02547 0.02115 0.01435 D11 -3.11708 -0.00064 -0.01785 -0.02459 -0.04271 3.12340 D12 -0.00071 0.00002 0.00077 0.00790 0.00865 0.00793 D13 0.02027 -0.00027 -0.01691 -0.02589 -0.04295 -0.02268 D14 3.13663 0.00038 0.00171 0.00661 0.00841 -3.13814 D15 0.30977 -0.00007 -0.01973 0.03099 0.01135 0.32112 D16 -0.38512 -0.00019 -0.02304 0.03681 0.01383 -0.37129 D17 -3.04165 -0.00164 -0.07746 -0.03593 -0.11348 3.12806 D18 -0.00676 0.00028 0.00461 -0.00273 0.00186 -0.00491 D19 0.07491 -0.00098 -0.05896 -0.00344 -0.06264 0.01227 D20 3.10979 0.00093 0.02312 0.02976 0.05269 -3.12070 D21 0.01162 -0.00045 -0.00820 -0.00339 -0.01154 0.00008 D22 -3.11185 -0.00065 -0.00344 -0.02751 -0.03084 3.14050 D23 3.04683 0.00141 0.07369 0.02994 0.10343 -3.13292 D24 -0.07663 0.00121 0.07845 0.00582 0.08413 0.00751 D25 3.08273 -0.00007 -0.00296 -0.00810 -0.01108 3.07165 D26 -1.04656 -0.00050 -0.00043 -0.01447 -0.01500 -1.06156 D27 0.92783 0.00013 -0.00452 -0.00689 -0.01150 0.91633 D28 -0.07943 0.00016 -0.00823 0.01912 0.01082 -0.06861 D29 2.07446 -0.00027 -0.00570 0.01276 0.00690 2.08136 D30 -2.23433 0.00036 -0.00979 0.02033 0.01039 -2.22393 D31 1.42507 -0.00012 0.00586 -0.01089 -0.00503 1.42004 D32 -2.75605 -0.00051 0.00753 -0.01619 -0.00872 -2.76477 D33 -0.59331 -0.00006 0.01505 -0.02593 -0.01093 -0.60424 D34 -1.38494 0.00019 -0.01090 0.02127 0.01040 -1.37454 D35 2.79604 0.00043 -0.01028 0.01994 0.00961 2.80565 D36 0.63417 0.00007 -0.01677 0.02896 0.01217 0.64634 D37 -1.04777 0.00001 0.00360 0.00054 0.00427 -1.04350 D38 0.37624 -0.00017 -0.00918 0.01521 0.00605 0.38229 D39 1.06329 0.00004 0.01452 -0.02156 -0.00694 1.05634 D40 -0.38494 0.00017 0.00933 -0.01542 -0.00609 -0.39104 Item Value Threshold Converged? Maximum Force 0.003630 0.000015 NO RMS Force 0.000864 0.000010 NO Maximum Displacement 0.083469 0.000060 NO RMS Displacement 0.017497 0.000040 NO Predicted change in Energy=-3.761342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.896284 2.497709 -2.341934 2 6 0 4.726460 3.171532 -2.112272 3 1 0 6.960873 2.768655 -2.484680 4 1 0 4.537106 4.221503 -1.993543 5 7 0 3.701573 2.217419 -2.051712 6 1 0 2.720836 2.406903 -1.878218 7 6 0 4.234383 0.983403 -2.230428 8 1 0 3.697318 0.048588 -2.223797 9 7 0 5.557768 1.134559 -2.406976 10 6 0 6.541339 0.035673 -2.637539 11 1 0 6.013107 -0.918449 -2.568304 12 1 0 7.015494 0.193960 -3.607027 13 1 0 7.352236 0.132885 -1.913534 14 17 0 8.929481 2.089359 -2.877048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369405 0.000000 3 H 1.107763 2.300782 0.000000 4 H 2.222657 1.073494 2.868210 0.000000 5 N 2.231490 1.401568 3.333820 2.172061 0.000000 6 H 3.210412 2.159159 4.298438 2.570001 1.013829 7 C 2.251104 2.245888 3.268871 3.260835 1.355958 8 H 3.293569 3.290038 4.256479 4.262801 2.175651 9 N 1.406059 2.219726 2.155228 3.277484 2.178132 10 C 2.562245 3.661052 2.769217 4.685387 3.628702 11 H 3.425642 4.311771 3.807885 5.378478 3.929850 12 H 2.856633 4.042264 2.809217 4.996682 4.182757 13 H 2.809932 4.020892 2.725189 4.964691 4.206152 14 Cl 3.106989 4.406968 2.119154 4.961812 5.294205 6 7 8 9 10 6 H 0.000000 7 C 2.107423 0.000000 8 H 2.575770 1.078128 0.000000 9 N 3.153828 1.343639 2.161981 0.000000 10 C 4.560213 2.527049 2.873987 1.492689 0.000000 11 H 4.730035 2.625844 2.533125 2.109076 1.092781 12 H 5.131275 3.202003 3.597881 2.109458 1.090772 13 H 5.159678 3.247277 3.669032 2.113516 1.091416 14 Cl 6.296489 4.866745 5.653938 3.535684 3.158832 11 12 13 14 11 H 0.000000 12 H 1.822411 0.000000 13 H 1.824087 1.727728 0.000000 14 Cl 4.200890 2.790834 2.691441 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 0.313867 -0.754799 0.017630 2 6 0 1.516102 -1.410435 0.011333 3 1 0 -0.755358 -1.044423 0.021314 4 1 0 1.738889 -2.460530 0.019016 5 7 0 2.522059 -0.434862 -0.015147 6 1 0 3.520836 -0.608857 -0.010607 7 6 0 1.947693 0.793439 -0.014702 8 1 0 2.463782 1.740002 -0.020202 9 7 0 0.615643 0.618435 0.004897 10 6 0 -0.409767 1.703135 0.013812 11 1 0 0.107086 2.664152 0.072815 12 1 0 -1.027213 1.602447 -0.879724 13 1 0 -1.095599 1.530875 0.845166 14 17 0 -2.771983 -0.393924 -0.008498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712196 1.0868256 0.8827335 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 339.6249282022 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 -0.000037 0.000602 Ang= -0.07 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.662369982 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.000805560 0.000177748 0.000187106 2 6 0.001816401 -0.001101394 -0.001323090 3 1 -0.001960473 -0.000231890 0.000552003 4 1 0.000534428 0.000031257 -0.000197492 5 7 0.001801428 -0.003519954 0.001011936 6 1 0.000008025 0.000442338 -0.000471516 7 6 -0.000341425 -0.001033916 0.000211282 8 1 0.001309626 0.002816036 -0.000226647 9 7 -0.001538984 0.001942046 0.000862425 10 6 0.001419139 -0.000081083 -0.000870630 11 1 -0.000033897 0.000722976 -0.000193796 12 1 -0.001140033 -0.000756244 -0.000158883 13 1 -0.001325306 0.000234188 0.000436348 14 17 0.000256632 0.000357893 0.000180955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519954 RMS 0.001132412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003377542 RMS 0.000764879 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.10D-04 DEPred=-3.76D-04 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.1955D+00 6.7332D-01 Trust test= 8.23D-01 RLast= 2.24D-01 DXMaxT set to 7.11D-01 ITU= 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00381 0.00622 0.01074 0.01122 Eigenvalues --- 0.01669 0.02191 0.02381 0.03614 0.04387 Eigenvalues --- 0.05381 0.05768 0.06171 0.07074 0.08478 Eigenvalues --- 0.09444 0.09738 0.13262 0.16059 0.16227 Eigenvalues --- 0.16922 0.23003 0.24094 0.27723 0.30140 Eigenvalues --- 0.33213 0.33615 0.34795 0.36634 0.37114 Eigenvalues --- 0.37254 0.40514 0.45037 0.47807 0.53226 Eigenvalues --- 0.73031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.26566310D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85382 0.07528 0.07090 Iteration 1 RMS(Cart)= 0.00689520 RMS(Int)= 0.00012228 Iteration 2 RMS(Cart)= 0.00008845 RMS(Int)= 0.00006973 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58780 -0.00338 -0.00055 -0.00272 -0.00326 2.58454 R2 2.09337 -0.00199 -0.00103 -0.00236 -0.00337 2.09000 R3 2.65707 -0.00149 0.00012 -0.00322 -0.00314 2.65392 R4 2.02861 -0.00009 -0.00002 -0.00015 -0.00016 2.02845 R5 2.64858 0.00004 0.00016 0.00068 0.00090 2.64948 R6 4.00462 -0.00005 0.00354 -0.00436 -0.00080 4.00383 R7 1.91586 -0.00001 -0.00008 0.00012 0.00004 1.91590 R8 2.56239 -0.00283 -0.00005 -0.00203 -0.00205 2.56034 R9 2.03737 -0.00310 -0.00066 -0.00364 -0.00430 2.03306 R10 2.53911 -0.00218 -0.00059 -0.00031 -0.00094 2.53817 R11 2.82077 -0.00070 -0.00002 -0.00034 -0.00038 2.82040 R12 2.06506 -0.00063 -0.00004 -0.00162 -0.00166 2.06340 R13 2.06126 -0.00049 -0.00010 -0.00093 -0.00103 2.06023 R14 2.06248 -0.00063 -0.00016 -0.00110 -0.00126 2.06122 R15 5.27391 0.00045 -0.00408 0.01264 0.00857 5.28248 R16 5.08609 -0.00008 -0.00316 0.00869 0.00551 5.09160 A1 2.37781 -0.00035 -0.00049 0.00020 -0.00027 2.37753 A2 1.85369 -0.00014 0.00015 0.00068 0.00082 1.85450 A3 2.05165 0.00048 0.00031 -0.00088 -0.00056 2.05109 A4 2.27905 -0.00043 -0.00009 -0.00161 -0.00175 2.27730 A5 1.87229 -0.00026 -0.00016 -0.00084 -0.00091 1.87138 A6 2.13184 0.00069 0.00025 0.00247 0.00267 2.13451 A7 2.56479 -0.00004 -0.00009 0.00307 0.00300 2.56779 A8 2.19881 -0.00050 -0.00091 0.00034 -0.00091 2.19790 A9 1.90339 0.00022 0.00000 0.00061 0.00041 1.90380 A10 2.18067 0.00029 0.00093 0.00005 0.00063 2.18130 A11 2.20501 0.00002 -0.00042 -0.00006 -0.00031 2.20470 A12 1.87754 -0.00050 0.00002 -0.00134 -0.00116 1.87637 A13 2.20060 0.00049 -0.00004 0.00134 0.00146 2.20207 A14 1.91783 0.00068 -0.00002 0.00096 0.00088 1.91872 A15 2.16786 0.00013 -0.00134 0.00209 0.00074 2.16861 A16 2.19749 -0.00081 0.00133 -0.00304 -0.00166 2.19583 A17 1.89069 -0.00008 0.00037 -0.00256 -0.00216 1.88853 A18 1.89324 0.00009 -0.00017 0.00206 0.00186 1.89510 A19 1.89814 -0.00067 -0.00162 -0.00170 -0.00334 1.89480 A20 1.97484 -0.00021 0.00062 -0.00112 -0.00050 1.97434 A21 1.97674 0.00009 0.00074 0.00015 0.00086 1.97760 A22 1.82731 0.00077 -0.00009 0.00339 0.00334 1.83065 A23 1.73574 -0.00047 0.00141 -0.00368 -0.00226 1.73348 A24 1.83658 -0.00014 0.00102 -0.00162 -0.00058 1.83601 A25 1.19075 -0.00023 -0.00068 -0.00272 -0.00340 1.18736 A26 1.18353 -0.00040 -0.00155 0.00113 -0.00043 1.18310 A27 0.64023 -0.00001 0.00041 -0.00087 -0.00045 0.63979 D1 -0.01335 0.00006 -0.00002 0.00075 0.00072 -0.01264 D2 3.12324 0.00026 0.00015 0.00540 0.00552 3.12876 D3 3.13900 0.00019 0.00137 0.00091 0.00228 3.14128 D4 -0.00759 0.00039 0.00154 0.00556 0.00708 -0.00051 D5 -3.10750 0.00010 0.00768 -0.00851 -0.00082 -3.10833 D6 0.02243 -0.00005 0.00617 -0.00868 -0.00251 0.01992 D7 0.00482 -0.00026 -0.00141 -0.00158 -0.00298 0.00183 D8 -3.13563 -0.00034 -0.00470 -0.00797 -0.01270 3.13485 D9 -3.12838 -0.00015 -0.00032 -0.00146 -0.00176 -3.13015 D10 0.01435 -0.00023 -0.00360 -0.00785 -0.01148 0.00287 D11 3.12340 0.00012 0.00408 0.03324 0.03731 -3.12248 D12 0.00793 -0.00039 -0.00117 -0.00772 -0.00889 -0.00095 D13 -0.02268 0.00029 0.00423 0.03739 0.04162 0.01894 D14 -3.13814 -0.00022 -0.00102 -0.00356 -0.00458 3.14046 D15 0.32112 0.00016 -0.00405 0.01266 0.00861 0.32973 D16 -0.37129 0.00009 -0.00481 0.01332 0.00851 -0.36278 D17 3.12806 0.00037 0.00721 -0.00125 0.00595 3.13402 D18 -0.00491 0.00023 0.00029 0.00671 0.00699 0.00209 D19 0.01227 -0.00012 0.00202 -0.04168 -0.03968 -0.02741 D20 -3.12070 -0.00026 -0.00490 -0.03373 -0.03864 3.12385 D21 0.00008 0.00002 0.00069 -0.00319 -0.00251 -0.00243 D22 3.14050 0.00010 0.00409 0.00334 0.00740 -3.13528 D23 -3.13292 -0.00012 -0.00620 0.00474 -0.00146 -3.13438 D24 0.00751 -0.00003 -0.00280 0.01127 0.00844 0.01595 D25 3.07165 0.00011 0.00126 0.00980 0.01108 3.08273 D26 -1.06156 -0.00014 0.00214 0.00812 0.01027 -1.05129 D27 0.91633 0.00047 0.00113 0.01229 0.01343 0.92976 D28 -0.06861 0.00002 -0.00258 0.00238 -0.00019 -0.06880 D29 2.08136 -0.00024 -0.00170 0.00070 -0.00099 2.08037 D30 -2.22393 0.00037 -0.00270 0.00486 0.00217 -2.22177 D31 1.42004 -0.00024 0.00144 -0.00300 -0.00158 1.41846 D32 -2.76477 -0.00042 0.00219 -0.00552 -0.00334 -2.76811 D33 -0.60424 0.00010 0.00342 -0.00368 -0.00026 -0.60450 D34 -1.37454 -0.00019 -0.00284 0.00136 -0.00143 -1.37597 D35 2.80565 0.00032 -0.00265 0.00570 0.00308 2.80873 D36 0.64634 0.00000 -0.00381 0.00467 0.00086 0.64720 D37 -1.04350 0.00012 -0.00019 -0.00426 -0.00443 -1.04792 D38 0.38229 -0.00025 -0.00200 0.00135 -0.00064 0.38165 D39 1.05634 0.00035 0.00277 -0.00734 -0.00456 1.05178 D40 -0.39104 0.00021 0.00202 -0.00149 0.00052 -0.39051 Item Value Threshold Converged? Maximum Force 0.003378 0.000015 NO RMS Force 0.000765 0.000010 NO Maximum Displacement 0.035545 0.000060 NO RMS Displacement 0.006902 0.000040 NO Predicted change in Energy=-6.383116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.896042 2.496667 -2.339663 2 6 0 4.727572 3.170520 -2.113502 3 1 0 6.958793 2.766981 -2.483484 4 1 0 4.539778 4.221330 -2.000656 5 7 0 3.704431 2.214649 -2.041208 6 1 0 2.719522 2.407151 -1.897028 7 6 0 4.236705 0.981720 -2.220785 8 1 0 3.700887 0.048836 -2.211735 9 7 0 5.558976 1.134671 -2.400316 10 6 0 6.540308 0.036389 -2.641748 11 1 0 6.009584 -0.915650 -2.576861 12 1 0 7.011622 0.198571 -3.611365 13 1 0 7.350457 0.129122 -1.917325 14 17 0 8.929580 2.092739 -2.871337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367680 0.000000 3 H 1.105981 2.297407 0.000000 4 H 2.220099 1.073407 2.863545 0.000000 5 N 2.229746 1.402045 3.330398 2.173987 0.000000 6 H 3.208460 2.159133 4.294744 2.572026 1.013849 7 C 2.250021 2.245730 3.265874 3.261194 1.354872 8 H 3.290433 3.287649 4.251601 4.261220 2.172519 9 N 1.404395 2.217696 2.151939 3.275051 2.175924 10 C 2.561114 3.658939 2.767004 4.682612 3.625971 11 H 3.422435 4.307556 3.804141 5.374096 3.924211 12 H 2.853592 4.036454 2.805644 4.988686 4.179411 13 H 2.810510 4.020960 2.726213 4.965182 4.202176 14 Cl 3.106153 4.403725 2.118733 4.955738 5.292084 6 7 8 9 10 6 H 0.000000 7 C 2.106779 0.000000 8 H 2.573667 1.075851 0.000000 9 N 3.151983 1.343140 2.160346 0.000000 10 C 4.557798 2.525361 2.871825 1.492490 0.000000 11 H 4.725218 2.621050 2.528564 2.106664 1.091904 12 H 5.122391 3.201124 3.597548 2.110238 1.090228 13 H 5.160948 3.242601 3.662306 2.110407 1.090748 14 Cl 6.293882 4.866277 5.652596 3.535637 3.160682 11 12 13 14 11 H 0.000000 12 H 1.820925 0.000000 13 H 1.823315 1.728990 0.000000 14 Cl 4.202796 2.795368 2.694357 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 0.313347 -0.753733 0.015909 2 6 0 1.512731 -1.410944 0.005880 3 1 0 -0.754665 -1.041028 0.018429 4 1 0 1.731523 -2.461816 0.007530 5 7 0 2.520203 -0.435996 -0.008512 6 1 0 3.518295 -0.612211 -0.033999 7 6 0 1.948054 0.792142 -0.008524 8 1 0 2.464711 1.735812 -0.011375 9 7 0 0.616413 0.617549 0.008054 10 6 0 -0.406882 1.704007 0.006475 11 1 0 0.113207 2.662549 0.060875 12 1 0 -1.021825 1.600744 -0.887829 13 1 0 -1.092050 1.536917 0.838555 14 17 0 -2.771706 -0.392980 -0.006319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724868 1.0877019 0.8833398 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 339.7810851096 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= 5.41D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000005 0.000393 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) = -722.662434388 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000116590 -0.000008116 -0.000186472 2 6 0.000782867 -0.000703235 -0.000228328 3 1 -0.001045484 0.000185251 0.000388864 4 1 0.000231594 0.000016691 -0.000098283 5 7 0.000718339 -0.001999090 -0.000951069 6 1 0.000160442 0.000306223 0.000586032 7 6 0.000321825 0.000028738 0.000603644 8 1 0.000587203 0.001362501 -0.000305338 9 7 -0.001321543 0.000703267 0.000072252 10 6 0.001200230 0.000309393 -0.000003553 11 1 -0.000111379 0.000084257 -0.000107900 12 1 -0.000972254 -0.000489511 -0.000340569 13 1 -0.000704049 -0.000076083 0.000422443 14 17 0.000268799 0.000279713 0.000148278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999090 RMS 0.000639200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683787 RMS 0.000406007 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -6.44D-05 DEPred=-6.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 1.1955D+00 2.6463D-01 Trust test= 1.01D+00 RLast= 8.82D-02 DXMaxT set to 7.11D-01 ITU= 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00521 0.00899 0.01106 0.01180 Eigenvalues --- 0.01700 0.02211 0.02338 0.03658 0.04253 Eigenvalues --- 0.05399 0.05720 0.06221 0.06539 0.08504 Eigenvalues --- 0.09264 0.09711 0.13685 0.15885 0.16061 Eigenvalues --- 0.16716 0.23232 0.23986 0.26934 0.30140 Eigenvalues --- 0.32814 0.33513 0.34694 0.35765 0.37074 Eigenvalues --- 0.37461 0.40498 0.44693 0.47814 0.48823 Eigenvalues --- 0.60362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.01375466D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83655 0.54599 -0.04972 -0.33283 Iteration 1 RMS(Cart)= 0.01188206 RMS(Int)= 0.00016551 Iteration 2 RMS(Cart)= 0.00012835 RMS(Int)= 0.00007794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58454 -0.00161 0.00290 -0.00599 -0.00313 2.58141 R2 2.09000 -0.00105 0.00466 -0.00607 -0.00147 2.08853 R3 2.65392 -0.00063 0.00067 -0.00439 -0.00376 2.65016 R4 2.02845 -0.00003 0.00014 -0.00033 -0.00019 2.02825 R5 2.64948 -0.00016 -0.00080 0.00105 0.00026 2.64974 R6 4.00383 -0.00001 -0.01092 -0.00753 -0.01851 3.98532 R7 1.91590 -0.00001 0.00032 -0.00011 0.00021 1.91611 R8 2.56034 -0.00168 0.00121 -0.00656 -0.00531 2.55503 R9 2.03306 -0.00148 0.00355 -0.00764 -0.00409 2.02898 R10 2.53817 -0.00142 0.00256 -0.00474 -0.00215 2.53602 R11 2.82040 -0.00032 0.00032 -0.00180 -0.00144 2.81896 R12 2.06340 -0.00003 0.00058 -0.00158 -0.00100 2.06240 R13 2.06023 -0.00019 0.00069 -0.00187 -0.00117 2.05906 R14 2.06122 -0.00024 0.00090 -0.00221 -0.00128 2.05993 R15 5.28248 0.00041 0.01113 0.02282 0.03389 5.31637 R16 5.09160 0.00007 0.00824 0.01416 0.02249 5.11409 A1 2.37753 -0.00022 0.00080 -0.00088 0.00002 2.37755 A2 1.85450 -0.00020 -0.00065 -0.00010 -0.00071 1.85379 A3 2.05109 0.00043 -0.00014 0.00106 0.00075 2.05185 A4 2.27730 -0.00020 0.00078 -0.00308 -0.00229 2.27501 A5 1.87138 -0.00009 0.00080 -0.00106 -0.00029 1.87109 A6 2.13451 0.00029 -0.00158 0.00414 0.00257 2.13707 A7 2.56779 -0.00024 -0.00261 0.00628 0.00336 2.57115 A8 2.19790 -0.00038 0.00329 -0.00401 -0.00077 2.19713 A9 1.90380 0.00007 -0.00007 0.00012 0.00009 1.90389 A10 2.18130 0.00031 -0.00334 0.00418 0.00079 2.18209 A11 2.20470 -0.00009 0.00115 -0.00152 -0.00056 2.20414 A12 1.87637 -0.00006 0.00014 -0.00051 -0.00043 1.87595 A13 2.20207 0.00015 -0.00085 0.00207 0.00103 2.20310 A14 1.91872 0.00029 -0.00023 0.00154 0.00134 1.92005 A15 2.16861 0.00004 0.00496 -0.00093 0.00393 2.17254 A16 2.19583 -0.00032 -0.00462 -0.00079 -0.00541 2.19041 A17 1.88853 0.00001 -0.00097 -0.00322 -0.00421 1.88432 A18 1.89510 -0.00010 0.00081 0.00246 0.00330 1.89840 A19 1.89480 -0.00027 0.00662 -0.00912 -0.00248 1.89232 A20 1.97434 -0.00016 -0.00221 -0.00166 -0.00389 1.97045 A21 1.97760 -0.00002 -0.00315 0.00131 -0.00178 1.97582 A22 1.83065 0.00054 -0.00050 0.01016 0.00951 1.84016 A23 1.73348 -0.00034 -0.00491 -0.00573 -0.01069 1.72279 A24 1.83601 -0.00014 -0.00371 -0.00109 -0.00498 1.83103 A25 1.18736 -0.00005 0.00393 -0.00801 -0.00421 1.18315 A26 1.18310 -0.00008 0.00723 -0.00156 0.00550 1.18861 A27 0.63979 0.00003 -0.00115 -0.00052 -0.00169 0.63810 D1 -0.01264 0.00005 -0.00109 0.00540 0.00437 -0.00827 D2 3.12876 0.00018 -0.00258 0.01198 0.00949 3.13824 D3 3.14128 -0.00005 -0.00229 -0.00273 -0.00500 3.13628 D4 -0.00051 0.00008 -0.00378 0.00385 0.00012 -0.00039 D5 -3.10833 -0.00009 -0.02279 -0.00743 -0.03031 -3.13864 D6 0.01992 0.00001 -0.02149 0.00137 -0.02017 -0.00025 D7 0.00183 -0.00006 0.00202 -0.00168 0.00029 0.00212 D8 3.13485 0.00000 0.01331 -0.02382 -0.01053 3.12432 D9 -3.13015 -0.00013 0.00106 -0.00801 -0.00702 -3.13717 D10 0.00287 -0.00007 0.01236 -0.03015 -0.01784 -0.01496 D11 -3.12248 -0.00026 -0.01229 -0.02084 -0.03307 3.12764 D12 -0.00095 -0.00008 0.00433 -0.00479 -0.00048 -0.00143 D13 0.01894 -0.00015 -0.01363 -0.01492 -0.02845 -0.00951 D14 3.14046 0.00004 0.00299 0.00114 0.00414 -3.13858 D15 0.32973 0.00005 0.01414 0.01502 0.02914 0.35886 D16 -0.36278 -0.00001 0.01699 0.01414 0.03118 -0.33160 D17 3.13402 0.00010 -0.00037 0.00874 0.00839 -3.14078 D18 0.00209 0.00004 -0.00305 0.00372 0.00065 0.00274 D19 -0.02741 0.00027 0.01602 0.02450 0.04061 0.01320 D20 3.12385 0.00022 0.01334 0.01947 0.03287 -3.12647 D21 -0.00243 0.00001 0.00065 -0.00128 -0.00059 -0.00301 D22 -3.13528 -0.00005 -0.01105 0.02129 0.01031 -3.12498 D23 -3.13438 -0.00004 -0.00207 -0.00627 -0.00830 3.14050 D24 0.01595 -0.00011 -0.01377 0.01630 0.00259 0.01854 D25 3.08273 0.00002 -0.00437 0.02615 0.02174 3.10447 D26 -1.05129 -0.00024 -0.00717 0.02365 0.01642 -1.03487 D27 0.92976 0.00020 -0.00403 0.03215 0.02800 0.95777 D28 -0.06880 0.00009 0.00884 0.00049 0.00930 -0.05950 D29 2.08037 -0.00017 0.00604 -0.00201 0.00398 2.08434 D30 -2.22177 0.00028 0.00918 0.00649 0.01556 -2.20620 D31 1.41846 -0.00003 -0.00499 -0.00182 -0.00680 1.41166 D32 -2.76811 -0.00020 -0.00707 -0.00525 -0.01231 -2.78042 D33 -0.60450 0.00005 -0.01269 0.00243 -0.01031 -0.61481 D34 -1.37597 -0.00003 0.01041 -0.00476 0.00565 -1.37032 D35 2.80873 0.00016 0.00902 0.00481 0.01379 2.82252 D36 0.64720 0.00000 0.01405 -0.00101 0.01310 0.66030 D37 -1.04792 -0.00008 0.00031 -0.01166 -0.01138 -1.05931 D38 0.38165 -0.00016 0.00764 -0.00376 0.00380 0.38545 D39 1.05178 0.00017 -0.01016 -0.00788 -0.01799 1.03380 D40 -0.39051 0.00015 -0.00772 0.00353 -0.00407 -0.39459 Item Value Threshold Converged? Maximum Force 0.001684 0.000015 NO RMS Force 0.000406 0.000010 NO Maximum Displacement 0.057852 0.000060 NO RMS Displacement 0.011899 0.000040 NO Predicted change in Energy=-5.140296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.896060 2.498082 -2.350127 2 6 0 4.727948 3.169857 -2.125963 3 1 0 6.958028 2.769316 -2.491997 4 1 0 4.540796 4.221081 -2.016939 5 7 0 3.707679 2.211569 -2.043199 6 1 0 2.726665 2.401249 -1.870716 7 6 0 4.241646 0.981357 -2.215058 8 1 0 3.707891 0.049799 -2.204406 9 7 0 5.561832 1.136965 -2.399088 10 6 0 6.537592 0.036231 -2.647155 11 1 0 5.998164 -0.910834 -2.590700 12 1 0 7.009909 0.198041 -3.615650 13 1 0 7.341399 0.117004 -1.915293 14 17 0 8.928648 2.103979 -2.840723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366022 0.000000 3 H 1.105202 2.295141 0.000000 4 H 2.217314 1.073306 2.859426 0.000000 5 N 2.228297 1.402182 3.328254 2.175526 0.000000 6 H 3.206911 2.158945 4.292540 2.573760 1.013961 7 C 2.248507 2.243648 3.263774 3.259533 1.352064 8 H 3.286854 3.283509 4.247572 4.257754 2.167772 9 N 1.402407 2.214183 2.150015 3.271135 2.172399 10 C 2.561347 3.655963 2.769583 4.679460 3.620120 11 H 3.418919 4.299007 3.804547 5.365601 3.910943 12 H 2.851735 4.032145 2.806553 4.983698 4.175119 13 H 2.819151 4.024228 2.741225 4.969624 4.196127 14 Cl 3.097191 4.392363 2.108939 4.941051 5.282626 6 7 8 9 10 6 H 0.000000 7 C 2.104717 0.000000 8 H 2.569722 1.073689 0.000000 9 N 3.148931 1.342003 2.157992 0.000000 10 C 4.551850 2.520187 2.864161 1.491731 0.000000 11 H 4.710730 2.608994 2.513442 2.102517 1.091376 12 H 5.122997 3.199769 3.594010 2.111523 1.089609 13 H 5.149323 3.231939 3.645612 2.107424 1.090069 14 Cl 6.284415 4.860013 5.646314 3.530667 3.167049 11 12 13 14 11 H 0.000000 12 H 1.817624 0.000000 13 H 1.821237 1.734262 0.000000 14 Cl 4.211810 2.813303 2.706261 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 0.308189 -0.752363 0.000803 2 6 0 1.504221 -1.412282 -0.004870 3 1 0 -0.759913 -1.036308 -0.001131 4 1 0 1.717475 -2.464187 -0.006606 5 7 0 2.514470 -0.439912 -0.001884 6 1 0 3.512346 -0.619600 0.006731 7 6 0 1.946903 0.787245 0.003623 8 1 0 2.465659 1.727295 0.006240 9 7 0 0.615896 0.615853 0.007691 10 6 0 -0.398422 1.709579 -0.005836 11 1 0 0.132679 2.661796 0.042280 12 1 0 -1.009622 1.609856 -0.902351 13 1 0 -1.081635 1.556128 0.829583 14 17 0 -2.767935 -0.391743 0.001311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638536 1.0918106 0.8857272 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 340.1118442966 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= 5.37D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000006 0.000981 Ang= 0.11 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) = -722.662465287 A.U. after 11 cycles NFock= 11 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 0.000561678 0.000069631 -0.000156029 2 6 -0.000120289 0.000429014 0.000521236 3 1 -0.000556172 0.000433375 0.000194405 4 1 -0.000102109 0.000026079 -0.000096565 5 7 -0.000628663 0.000310560 0.000472218 6 1 0.000112088 0.000352563 -0.000327435 7 6 0.000513576 -0.000230221 0.000343433 8 1 -0.000019730 -0.000086823 -0.000006892 9 7 -0.000692562 -0.000894014 -0.001528575 10 6 0.000904101 0.000187959 0.000738885 11 1 -0.000099272 -0.000495339 -0.000020455 12 1 -0.000537402 -0.000031107 -0.000261417 13 1 0.000049346 -0.000097033 0.000075424 14 17 0.000615409 0.000025355 0.000051767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528575 RMS 0.000457715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901943 RMS 0.000214948 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.09D-05 DEPred=-5.14D-05 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.1955D+00 3.5750D-01 Trust test= 6.01D-01 RLast= 1.19D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00786 0.00919 0.01106 0.01152 Eigenvalues --- 0.01688 0.02194 0.02325 0.03656 0.04114 Eigenvalues --- 0.05367 0.05829 0.06186 0.06504 0.08374 Eigenvalues --- 0.09450 0.09730 0.14357 0.15838 0.16064 Eigenvalues --- 0.16666 0.23368 0.23997 0.27267 0.30181 Eigenvalues --- 0.32704 0.33567 0.34765 0.35952 0.37080 Eigenvalues --- 0.37963 0.41228 0.45870 0.47875 0.48955 Eigenvalues --- 0.61861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-4.36674135D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62697 0.58086 0.05948 -0.04133 -0.22599 Iteration 1 RMS(Cart)= 0.00333180 RMS(Int)= 0.00005289 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00005145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58141 0.00040 0.00210 -0.00185 0.00023 2.58163 R2 2.08853 -0.00020 0.00266 -0.00295 -0.00037 2.08816 R3 2.65016 0.00073 0.00084 0.00067 0.00149 2.65166 R4 2.02825 0.00003 0.00011 -0.00006 0.00006 2.02831 R5 2.64974 -0.00001 -0.00035 0.00030 -0.00008 2.64966 R6 3.98532 0.00036 -0.00090 0.00716 0.00619 3.99150 R7 1.91611 -0.00010 0.00015 -0.00024 -0.00009 1.91602 R8 2.55503 0.00090 0.00213 -0.00085 0.00130 2.55633 R9 2.02898 0.00008 0.00257 -0.00269 -0.00013 2.02885 R10 2.53602 0.00011 0.00225 -0.00234 -0.00006 2.53596 R11 2.81896 0.00045 0.00063 -0.00003 0.00066 2.81962 R12 2.06240 0.00048 0.00023 0.00054 0.00078 2.06318 R13 2.05906 0.00005 0.00058 -0.00062 -0.00003 2.05904 R14 2.05993 0.00009 0.00069 -0.00044 0.00026 2.06019 R15 5.31637 0.00029 -0.00219 0.00513 0.00294 5.31932 R16 5.11409 0.00012 -0.00090 0.00137 0.00053 5.11462 A1 2.37755 -0.00035 0.00049 -0.00261 -0.00207 2.37548 A2 1.85379 0.00022 0.00008 0.00024 0.00036 1.85415 A3 2.05185 0.00013 -0.00058 0.00238 0.00171 2.05356 A4 2.27501 0.00010 0.00083 -0.00070 0.00015 2.27515 A5 1.87109 -0.00003 0.00036 -0.00022 0.00010 1.87119 A6 2.13707 -0.00007 -0.00118 0.00092 -0.00024 2.13683 A7 2.57115 -0.00011 -0.00201 -0.00088 -0.00308 2.56807 A8 2.19713 -0.00031 0.00226 -0.00370 -0.00138 2.19575 A9 1.90389 -0.00005 0.00005 -0.00033 -0.00023 1.90366 A10 2.18209 0.00036 -0.00239 0.00402 0.00169 2.18377 A11 2.20414 -0.00006 0.00091 -0.00093 -0.00015 2.20398 A12 1.87595 0.00018 -0.00012 0.00069 0.00052 1.87647 A13 2.20310 -0.00012 -0.00048 0.00024 -0.00037 2.20273 A14 1.92005 -0.00032 -0.00037 -0.00037 -0.00074 1.91931 A15 2.17254 -0.00020 0.00217 -0.00217 -0.00001 2.17253 A16 2.19041 0.00053 -0.00168 0.00267 0.00093 2.19134 A17 1.88432 0.00008 0.00021 0.00004 0.00019 1.88452 A18 1.89840 -0.00021 -0.00010 -0.00183 -0.00187 1.89653 A19 1.89232 0.00017 0.00440 -0.00319 0.00126 1.89357 A20 1.97045 -0.00005 -0.00022 -0.00061 -0.00083 1.96962 A21 1.97582 -0.00006 -0.00121 0.00070 -0.00046 1.97536 A22 1.84016 0.00008 -0.00281 0.00467 0.00171 1.84187 A23 1.72279 -0.00005 -0.00010 -0.00099 -0.00114 1.72165 A24 1.83103 0.00002 -0.00087 0.00100 0.00003 1.83106 A25 1.18315 0.00007 0.00315 -0.00177 0.00132 1.18447 A26 1.18861 0.00016 0.00272 -0.00281 -0.00017 1.18844 A27 0.63810 0.00001 -0.00031 0.00055 0.00022 0.63832 D1 -0.00827 0.00014 -0.00211 0.00513 0.00303 -0.00524 D2 3.13824 0.00004 -0.00350 0.00667 0.00320 3.14144 D3 3.13628 0.00008 0.00092 0.00070 0.00161 3.13789 D4 -0.00039 -0.00002 -0.00047 0.00224 0.00179 0.00139 D5 -3.13864 -0.00007 -0.00476 -0.00406 -0.00884 3.13571 D6 -0.00025 0.00000 -0.00804 0.00074 -0.00731 -0.00756 D7 0.00212 -0.00005 0.00044 -0.00280 -0.00238 -0.00026 D8 3.12432 0.00018 0.00918 0.00445 0.01367 3.13799 D9 -3.13717 -0.00010 0.00280 -0.00625 -0.00348 -3.14065 D10 -0.01496 0.00014 0.01154 0.00101 0.01256 -0.00240 D11 3.12764 0.00016 0.01556 -0.00165 0.01387 3.14151 D12 -0.00143 0.00009 0.00035 -0.00098 -0.00064 -0.00208 D13 -0.00951 0.00006 0.01430 -0.00026 0.01403 0.00452 D14 -3.13858 -0.00001 -0.00091 0.00041 -0.00049 -3.13907 D15 0.35886 -0.00005 0.00156 -0.00077 0.00078 0.35964 D16 -0.33160 -0.00003 0.00273 -0.00205 0.00070 -0.33090 D17 -3.14078 -0.00005 -0.00234 0.00066 -0.00165 3.14076 D18 0.00274 -0.00012 -0.00007 -0.00076 -0.00083 0.00190 D19 0.01320 -0.00011 -0.01739 0.00138 -0.01601 -0.00282 D20 -3.12647 -0.00018 -0.01513 -0.00003 -0.01520 3.14152 D21 -0.00301 0.00011 -0.00022 0.00220 0.00199 -0.00103 D22 -3.12498 -0.00012 -0.00923 -0.00508 -0.01425 -3.13923 D23 3.14050 0.00003 0.00201 0.00079 0.00280 -3.13988 D24 0.01854 -0.00019 -0.00699 -0.00649 -0.01344 0.00510 D25 3.10447 -0.00010 -0.00763 -0.00166 -0.00931 3.09516 D26 -1.03487 -0.00024 -0.00783 -0.00349 -0.01133 -1.04620 D27 0.95777 -0.00018 -0.00899 -0.00061 -0.00963 0.94814 D28 -0.05950 0.00016 0.00256 0.00667 0.00920 -0.05030 D29 2.08434 0.00002 0.00235 0.00484 0.00719 2.09153 D30 -2.20620 0.00008 0.00120 0.00772 0.00888 -2.19732 D31 1.41166 0.00021 -0.00140 0.00371 0.00237 1.41403 D32 -2.78042 0.00013 -0.00134 0.00212 0.00082 -2.77960 D33 -0.61481 0.00008 -0.00494 0.00587 0.00093 -0.61388 D34 -1.37032 0.00008 0.00458 -0.00434 0.00016 -1.37016 D35 2.82252 -0.00009 0.00203 -0.00264 -0.00065 2.82187 D36 0.66030 -0.00005 0.00502 -0.00559 -0.00053 0.65977 D37 -1.05931 -0.00023 0.00308 -0.00180 0.00122 -1.05808 D38 0.38545 -0.00005 0.00361 -0.00440 -0.00084 0.38461 D39 1.03380 -0.00004 -0.00170 0.00493 0.00325 1.03705 D40 -0.39459 0.00006 -0.00360 0.00437 0.00084 -0.39375 Item Value Threshold Converged? Maximum Force 0.000902 0.000015 NO RMS Force 0.000215 0.000010 NO Maximum Displacement 0.015222 0.000060 NO RMS Displacement 0.003330 0.000040 NO Predicted change in Energy=-2.098464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.895278 2.498445 -2.353015 2 6 0 4.727974 3.169815 -2.122779 3 1 0 6.956432 2.771899 -2.495192 4 1 0 4.541241 4.220743 -2.009938 5 7 0 3.707789 2.211575 -2.039103 6 1 0 2.725990 2.403286 -1.873765 7 6 0 4.241254 0.981288 -2.217272 8 1 0 3.707591 0.049759 -2.206170 9 7 0 5.560591 1.136822 -2.407143 10 6 0 6.538516 0.035540 -2.646178 11 1 0 5.999729 -0.912203 -2.587095 12 1 0 7.011707 0.193578 -3.614853 13 1 0 7.340376 0.119778 -1.912371 14 17 0 8.929790 2.103373 -2.842141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366142 0.000000 3 H 1.105006 2.294134 0.000000 4 H 2.217527 1.073337 2.857930 0.000000 5 N 2.228440 1.402142 3.328011 2.175373 0.000000 6 H 3.206731 2.158128 4.291700 2.572320 1.013913 7 C 2.248552 2.243986 3.264309 3.259915 1.352751 8 H 3.286883 3.283730 4.248358 4.258002 2.168262 9 N 1.403198 2.215214 2.151651 3.272218 2.173343 10 C 2.562343 3.657279 2.772203 4.680794 3.621696 11 H 3.420267 4.300677 3.807405 5.367256 3.912962 12 H 2.855006 4.037289 2.811482 4.989690 4.179853 13 H 2.817894 4.021397 2.742414 4.966144 4.193729 14 Cl 3.098965 4.394318 2.112213 4.943194 5.284493 6 7 8 9 10 6 H 0.000000 7 C 2.106206 0.000000 8 H 2.571599 1.073623 0.000000 9 N 3.150141 1.341972 2.157708 0.000000 10 C 4.553921 2.521073 2.864951 1.492078 0.000000 11 H 4.713669 2.610424 2.514831 2.103267 1.091787 12 H 5.126555 3.201425 3.594754 2.110452 1.089594 13 H 5.148636 3.231055 3.645318 2.108746 1.090206 14 Cl 6.286082 4.861265 5.647402 3.531989 3.167416 11 12 13 14 11 H 0.000000 12 H 1.817454 0.000000 13 H 1.821420 1.735486 0.000000 14 Cl 4.212363 2.814861 2.706539 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 0.309048 -0.752659 -0.002178 2 6 0 1.505390 -1.412287 -0.002707 3 1 0 -0.758185 -1.039095 -0.004580 4 1 0 1.719119 -2.464129 -0.001583 5 7 0 2.515404 -0.439736 0.001673 6 1 0 3.513055 -0.620598 0.002462 7 6 0 1.947012 0.787809 0.002156 8 1 0 2.465464 1.727947 0.005860 9 7 0 0.616013 0.616547 0.000665 10 6 0 -0.399418 1.709794 -0.002286 11 1 0 0.131170 2.662593 0.049208 12 1 0 -1.011839 1.614420 -0.898422 13 1 0 -1.080031 1.551858 0.834595 14 17 0 -2.768875 -0.392154 0.001540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613356 1.0910540 0.8851358 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 340.0163998899 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= 5.39D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000013 -0.000103 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) = -722.662487232 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 0.000447268 -0.000005053 -0.000399313 2 6 0.000011493 0.000135410 0.000411296 3 1 -0.000495095 0.000174421 0.000187249 4 1 -0.000057763 0.000014965 -0.000100993 5 7 -0.000274014 0.000003886 -0.000185882 6 1 0.000103701 0.000111220 0.000029704 7 6 0.000226923 0.000127855 0.000229458 8 1 -0.000084851 -0.000116888 -0.000055730 9 7 -0.000455151 -0.000265173 -0.000125284 10 6 0.000497778 0.000060638 0.000140000 11 1 -0.000053156 -0.000244371 -0.000022521 12 1 -0.000317836 -0.000136319 -0.000156374 13 1 -0.000040458 0.000089316 -0.000038395 14 17 0.000491163 0.000050093 0.000086788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497778 RMS 0.000228001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282792 RMS 0.000095879 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.19D-05 DEPred=-2.10D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 1.1955D+00 1.4786D-01 Trust test= 1.05D+00 RLast= 4.93D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00905 0.00991 0.01114 0.01158 Eigenvalues --- 0.01663 0.02140 0.02382 0.03400 0.03905 Eigenvalues --- 0.05282 0.05807 0.06265 0.06524 0.08319 Eigenvalues --- 0.09393 0.09872 0.13742 0.15903 0.16062 Eigenvalues --- 0.16788 0.23266 0.24000 0.27257 0.30168 Eigenvalues --- 0.32021 0.33585 0.34757 0.35908 0.37079 Eigenvalues --- 0.37593 0.40990 0.45859 0.47834 0.49290 Eigenvalues --- 0.61536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-9.46980632D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53232 -0.29223 -0.26755 -0.03774 0.01157 RFO-DIIS coefs: 0.05363 Iteration 1 RMS(Cart)= 0.00203696 RMS(Int)= 0.00001607 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58163 0.00014 -0.00093 0.00071 -0.00021 2.58143 R2 2.08816 -0.00025 -0.00113 0.00002 -0.00109 2.08707 R3 2.65166 0.00023 -0.00004 0.00070 0.00067 2.65233 R4 2.02831 0.00001 -0.00003 0.00006 0.00003 2.02834 R5 2.64966 0.00001 0.00010 0.00012 0.00022 2.64989 R6 3.99150 0.00026 0.00072 0.00740 0.00813 3.99964 R7 1.91602 -0.00007 -0.00005 -0.00015 -0.00020 1.91582 R8 2.55633 0.00018 -0.00066 0.00076 0.00010 2.55643 R9 2.02885 0.00014 -0.00139 0.00110 -0.00029 2.02856 R10 2.53596 0.00002 -0.00091 0.00096 0.00004 2.53600 R11 2.81962 0.00028 -0.00002 0.00103 0.00100 2.82062 R12 2.06318 0.00024 0.00017 0.00047 0.00064 2.06382 R13 2.05904 0.00002 -0.00035 0.00016 -0.00018 2.05885 R14 2.06019 -0.00002 -0.00025 0.00020 -0.00005 2.06014 R15 5.31932 0.00026 0.00737 0.00284 0.01022 5.32953 R16 5.11462 0.00002 0.00399 -0.00065 0.00331 5.11793 A1 2.37548 -0.00016 -0.00123 -0.00052 -0.00176 2.37372 A2 1.85415 0.00002 0.00008 -0.00006 0.00002 1.85416 A3 2.05356 0.00015 0.00116 0.00058 0.00174 2.05530 A4 2.27515 0.00004 -0.00050 0.00045 -0.00006 2.27509 A5 1.87119 0.00000 -0.00010 0.00013 0.00004 1.87123 A6 2.13683 -0.00004 0.00060 -0.00056 0.00003 2.13686 A7 2.56807 -0.00002 -0.00060 -0.00081 -0.00139 2.56668 A8 2.19575 -0.00012 -0.00142 0.00030 -0.00114 2.19461 A9 1.90366 0.00000 -0.00011 0.00017 0.00004 1.90370 A10 2.18377 0.00013 0.00160 -0.00047 0.00111 2.18488 A11 2.20398 -0.00004 -0.00039 0.00019 -0.00017 2.20381 A12 1.87647 0.00006 0.00021 -0.00018 0.00005 1.87652 A13 2.20273 -0.00002 0.00010 0.00000 0.00013 2.20286 A14 1.91931 -0.00007 -0.00009 -0.00005 -0.00014 1.91917 A15 2.17253 -0.00018 0.00008 -0.00062 -0.00056 2.17197 A16 2.19134 0.00026 0.00004 0.00066 0.00070 2.19205 A17 1.88452 0.00002 -0.00063 0.00055 -0.00007 1.88444 A18 1.89653 -0.00002 -0.00043 -0.00016 -0.00060 1.89592 A19 1.89357 0.00002 -0.00083 0.00099 0.00014 1.89372 A20 1.96962 -0.00004 -0.00099 -0.00027 -0.00126 1.96836 A21 1.97536 0.00000 -0.00021 -0.00044 -0.00066 1.97470 A22 1.84187 0.00002 0.00309 -0.00063 0.00249 1.84436 A23 1.72165 -0.00005 -0.00224 -0.00023 -0.00247 1.71918 A24 1.83106 0.00009 -0.00054 0.00166 0.00115 1.83221 A25 1.18447 -0.00001 -0.00075 -0.00105 -0.00181 1.18266 A26 1.18844 0.00000 0.00009 -0.00021 -0.00012 1.18832 A27 0.63832 -0.00002 -0.00007 -0.00028 -0.00035 0.63797 D1 -0.00524 0.00011 0.00278 0.00363 0.00640 0.00116 D2 3.14144 0.00003 0.00409 -0.00032 0.00375 -3.13799 D3 3.13789 0.00002 -0.00004 0.00172 0.00168 3.13957 D4 0.00139 -0.00005 0.00126 -0.00223 -0.00098 0.00042 D5 3.13571 -0.00007 -0.00811 -0.00226 -0.01037 3.12534 D6 -0.00756 0.00002 -0.00505 -0.00019 -0.00524 -0.01280 D7 -0.00026 0.00001 -0.00142 0.00157 0.00016 -0.00010 D8 3.13799 0.00003 0.00316 0.00035 0.00349 3.14148 D9 -3.14065 -0.00006 -0.00362 0.00007 -0.00355 3.13899 D10 -0.00240 -0.00003 0.00096 -0.00115 -0.00021 -0.00261 D11 3.14151 0.00002 -0.00043 0.00114 0.00071 -3.14096 D12 -0.00208 0.00008 -0.00071 0.00218 0.00148 -0.00060 D13 0.00452 -0.00005 0.00075 -0.00242 -0.00168 0.00284 D14 -3.13907 0.00001 0.00047 -0.00138 -0.00092 -3.13999 D15 0.35964 0.00000 0.00463 0.00100 0.00562 0.36526 D16 -0.33090 0.00002 0.00461 0.00112 0.00573 -0.32518 D17 3.14076 -0.00001 0.00128 -0.00057 0.00070 3.14145 D18 0.00190 -0.00008 -0.00018 -0.00120 -0.00137 0.00053 D19 -0.00282 0.00005 0.00100 0.00046 0.00145 -0.00136 D20 3.14152 -0.00002 -0.00046 -0.00017 -0.00062 3.14090 D21 -0.00103 0.00004 0.00099 -0.00022 0.00076 -0.00027 D22 -3.13923 0.00002 -0.00362 0.00102 -0.00262 3.14133 D23 -3.13988 -0.00002 -0.00046 -0.00085 -0.00131 -3.14119 D24 0.00510 -0.00004 -0.00507 0.00040 -0.00469 0.00041 D25 3.09516 -0.00001 0.00041 0.00040 0.00082 3.09598 D26 -1.04620 -0.00006 -0.00143 0.00031 -0.00111 -1.04731 D27 0.94814 -0.00004 0.00156 0.00001 0.00159 0.94972 D28 -0.05030 0.00002 0.00568 -0.00101 0.00468 -0.04562 D29 2.09153 -0.00003 0.00384 -0.00110 0.00274 2.09427 D30 -2.19732 -0.00001 0.00683 -0.00141 0.00544 -2.19188 D31 1.41403 0.00009 0.00054 0.00187 0.00239 1.41643 D32 -2.77960 0.00008 -0.00117 0.00228 0.00111 -2.77849 D33 -0.61388 0.00007 0.00012 0.00112 0.00123 -0.61265 D34 -1.37016 -0.00001 -0.00019 -0.00032 -0.00049 -1.37065 D35 2.82187 -0.00005 0.00131 -0.00141 -0.00008 2.82179 D36 0.65977 -0.00002 0.00051 -0.00035 0.00016 0.65993 D37 -1.05808 -0.00007 -0.00191 -0.00141 -0.00331 -1.06140 D38 0.38461 -0.00004 -0.00075 -0.00033 -0.00107 0.38354 D39 1.03705 0.00000 -0.00068 -0.00129 -0.00198 1.03506 D40 -0.39375 0.00002 0.00071 0.00015 0.00085 -0.39290 Item Value Threshold Converged? Maximum Force 0.000283 0.000015 NO RMS Force 0.000096 0.000010 NO Maximum Displacement 0.010143 0.000060 NO RMS Displacement 0.002040 0.000040 NO Predicted change in Energy=-4.663958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.894525 2.498566 -2.356321 2 6 0 4.727834 3.169708 -2.122984 3 1 0 6.954791 2.773640 -2.497505 4 1 0 4.541096 4.220745 -2.011033 5 7 0 3.707702 2.211370 -2.037802 6 1 0 2.726524 2.404153 -1.870682 7 6 0 4.240978 0.980986 -2.216270 8 1 0 3.707155 0.049729 -2.204821 9 7 0 5.559844 1.136540 -2.409522 10 6 0 6.538940 0.035258 -2.647061 11 1 0 6.000273 -0.912972 -2.588446 12 1 0 7.011532 0.192731 -3.616010 13 1 0 7.339419 0.119442 -1.911781 14 17 0 8.933644 2.103802 -2.836773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366033 0.000000 3 H 1.104429 2.292700 0.000000 4 H 2.217407 1.073352 2.855992 0.000000 5 N 2.228482 1.402261 3.327320 2.175512 0.000000 6 H 3.206399 2.157539 4.290416 2.571455 1.013807 7 C 2.248751 2.244155 3.264580 3.260097 1.352804 8 H 3.286996 3.283709 4.248822 4.257979 2.168084 9 N 1.403552 2.215427 2.152606 3.272455 2.173446 10 C 2.562751 3.657805 2.773813 4.681262 3.622509 11 H 3.421062 4.301631 3.809263 5.368208 3.914155 12 H 2.855066 4.038168 2.813426 4.990381 4.181022 13 H 2.818788 4.021082 2.745137 4.965999 4.193019 14 Cl 3.102082 4.397100 2.116517 4.945480 5.287759 6 7 8 9 10 6 H 0.000000 7 C 2.106753 0.000000 8 H 2.572275 1.073470 0.000000 9 N 3.150380 1.341995 2.157665 0.000000 10 C 4.555101 2.522025 2.866145 1.492607 0.000000 11 H 4.715500 2.611649 2.516416 2.103923 1.092126 12 H 5.128144 3.202591 3.595944 2.110400 1.089497 13 H 5.147853 3.230372 3.644732 2.109294 1.090179 14 Cl 6.289029 4.864858 5.651085 3.535627 3.170090 11 12 13 14 11 H 0.000000 12 H 1.816896 0.000000 13 H 1.821282 1.737031 0.000000 14 Cl 4.215123 2.820268 2.708292 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 0.309727 -0.752505 -0.006815 2 6 0 1.505694 -1.412577 -0.003357 3 1 0 -0.756560 -1.040232 -0.009758 4 1 0 1.718922 -2.464536 -0.003536 5 7 0 2.516218 -0.440404 0.004137 6 1 0 3.513470 -0.622837 0.007598 7 6 0 1.948399 0.787465 0.004465 8 1 0 2.467391 1.727123 0.009561 9 7 0 0.617299 0.616922 -0.001889 10 6 0 -0.398675 1.710389 -0.003567 11 1 0 0.132001 2.663487 0.048636 12 1 0 -1.009673 1.616368 -0.900698 13 1 0 -1.078611 1.552162 0.833777 14 17 0 -2.771319 -0.391988 0.003196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590350 1.0895680 0.8840841 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 339.8992783746 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= 5.39D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000003 0.000123 Ang= -0.01 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) = -722.662494478 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000259251 -0.000170004 -0.000190547 2 6 -0.000106258 0.000060103 0.000151717 3 1 -0.000202262 0.000025249 0.000061455 4 1 -0.000054316 0.000000528 -0.000038916 5 7 -0.000058187 0.000148184 -0.000076256 6 1 -0.000006157 -0.000007751 0.000041387 7 6 0.000259984 0.000292556 0.000016091 8 1 -0.000117319 -0.000228987 -0.000009156 9 7 -0.000140372 -0.000141639 0.000086684 10 6 0.000019189 -0.000090384 0.000073978 11 1 -0.000018030 -0.000049975 -0.000004155 12 1 -0.000134741 -0.000096945 -0.000080267 13 1 0.000048202 0.000212266 -0.000163809 14 17 0.000251015 0.000046801 0.000131793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292556 RMS 0.000131632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256801 RMS 0.000060087 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -7.25D-06 DEPred=-4.66D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.1955D+00 7.5302D-02 Trust test= 1.55D+00 RLast= 2.51D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00903 0.01040 0.01128 0.01146 Eigenvalues --- 0.01529 0.01985 0.02383 0.02624 0.03960 Eigenvalues --- 0.05191 0.05790 0.06318 0.06688 0.08494 Eigenvalues --- 0.09350 0.10273 0.13391 0.16056 0.16116 Eigenvalues --- 0.17121 0.23254 0.24031 0.27356 0.30113 Eigenvalues --- 0.32500 0.33676 0.34755 0.36025 0.37097 Eigenvalues --- 0.37372 0.40856 0.46561 0.47949 0.51200 Eigenvalues --- 0.62206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-5.89090551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80647 -0.71111 0.02002 -0.05541 -0.04915 RFO-DIIS coefs: -0.01373 0.00291 Iteration 1 RMS(Cart)= 0.00285529 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58143 0.00019 -0.00071 0.00079 0.00007 2.58150 R2 2.08707 -0.00010 -0.00129 0.00053 -0.00076 2.08631 R3 2.65233 0.00000 0.00002 0.00011 0.00013 2.65246 R4 2.02834 0.00001 -0.00001 0.00002 0.00002 2.02836 R5 2.64989 -0.00008 0.00026 -0.00040 -0.00014 2.64975 R6 3.99964 0.00009 0.00480 -0.00132 0.00349 4.00312 R7 1.91582 0.00001 -0.00014 0.00010 -0.00005 1.91577 R8 2.55643 0.00009 -0.00057 0.00069 0.00013 2.55656 R9 2.02856 0.00026 -0.00099 0.00117 0.00018 2.02874 R10 2.53600 -0.00006 -0.00028 -0.00017 -0.00045 2.53555 R11 2.82062 0.00003 0.00067 -0.00023 0.00045 2.82107 R12 2.06382 0.00005 0.00037 0.00005 0.00042 2.06424 R13 2.05885 0.00002 -0.00036 0.00016 -0.00019 2.05866 R14 2.06014 -0.00003 -0.00024 0.00019 -0.00005 2.06009 R15 5.32953 0.00020 0.01315 0.00247 0.01561 5.34514 R16 5.11793 -0.00006 0.00583 -0.00087 0.00497 5.12290 A1 2.37372 -0.00008 -0.00157 0.00053 -0.00104 2.37268 A2 1.85416 0.00001 0.00001 0.00006 0.00007 1.85423 A3 2.05530 0.00007 0.00157 -0.00059 0.00095 2.05625 A4 2.27509 0.00005 -0.00041 0.00063 0.00022 2.27531 A5 1.87123 -0.00001 -0.00005 0.00006 0.00001 1.87124 A6 2.13686 -0.00004 0.00047 -0.00069 -0.00022 2.13664 A7 2.56668 0.00003 -0.00071 0.00214 0.00140 2.56807 A8 2.19461 0.00002 -0.00117 0.00070 -0.00049 2.19412 A9 1.90370 -0.00003 0.00004 -0.00026 -0.00021 1.90349 A10 2.18488 0.00001 0.00116 -0.00044 0.00070 2.18558 A11 2.20381 -0.00003 -0.00021 0.00004 -0.00020 2.20361 A12 1.87652 0.00008 -0.00003 0.00039 0.00034 1.87686 A13 2.20286 -0.00006 0.00032 -0.00043 -0.00014 2.20272 A14 1.91917 -0.00004 0.00003 -0.00025 -0.00021 1.91896 A15 2.17197 -0.00008 0.00006 -0.00068 -0.00064 2.17133 A16 2.19205 0.00012 -0.00009 0.00093 0.00085 2.19289 A17 1.88444 0.00000 -0.00066 0.00066 0.00000 1.88445 A18 1.89592 0.00002 -0.00020 -0.00021 -0.00043 1.89550 A19 1.89372 -0.00003 -0.00023 -0.00002 -0.00025 1.89347 A20 1.96836 0.00000 -0.00158 0.00058 -0.00101 1.96736 A21 1.97470 0.00005 -0.00073 0.00028 -0.00045 1.97425 A22 1.84436 -0.00005 0.00349 -0.00135 0.00214 1.84651 A23 1.71918 -0.00003 -0.00349 0.00021 -0.00328 1.71591 A24 1.83221 0.00013 0.00031 0.00205 0.00235 1.83456 A25 1.18266 -0.00005 -0.00206 -0.00130 -0.00338 1.17928 A26 1.18832 -0.00005 0.00044 -0.00103 -0.00063 1.18769 A27 0.63797 -0.00002 -0.00050 -0.00042 -0.00093 0.63704 D1 0.00116 0.00005 0.00605 -0.00004 0.00601 0.00716 D2 -3.13799 0.00004 0.00481 -0.00049 0.00432 -3.13367 D3 3.13957 0.00001 0.00087 0.00045 0.00132 3.14089 D4 0.00042 -0.00001 -0.00037 0.00001 -0.00036 0.00006 D5 3.12534 -0.00004 -0.01316 -0.00010 -0.01327 3.11207 D6 -0.01280 0.00001 -0.00754 -0.00063 -0.00819 -0.02099 D7 -0.00010 0.00000 -0.00002 -0.00007 -0.00010 -0.00020 D8 3.14148 -0.00001 0.00255 -0.00050 0.00204 -3.13966 D9 3.13899 -0.00004 -0.00408 0.00031 -0.00378 3.13521 D10 -0.00261 -0.00005 -0.00151 -0.00012 -0.00164 -0.00425 D11 -3.14096 -0.00001 -0.00023 0.00004 -0.00019 -3.14115 D12 -0.00060 0.00002 0.00064 0.00006 0.00070 0.00011 D13 0.00284 -0.00002 -0.00135 -0.00037 -0.00172 0.00112 D14 -3.13999 0.00000 -0.00048 -0.00034 -0.00082 -3.14081 D15 0.36526 0.00002 0.00851 0.00078 0.00928 0.37454 D16 -0.32518 0.00003 0.00883 0.00090 0.00973 -0.31544 D17 3.14145 0.00000 0.00012 0.00012 0.00023 -3.14150 D18 0.00053 -0.00002 -0.00065 -0.00011 -0.00076 -0.00023 D19 -0.00136 0.00002 0.00098 0.00014 0.00112 -0.00024 D20 3.14090 0.00001 0.00021 -0.00008 0.00013 3.14103 D21 -0.00027 0.00001 0.00042 0.00012 0.00053 0.00027 D22 3.14133 0.00002 -0.00219 0.00055 -0.00164 3.13969 D23 -3.14119 0.00000 -0.00035 -0.00011 -0.00046 3.14154 D24 0.00041 0.00001 -0.00296 0.00032 -0.00263 -0.00222 D25 3.09598 0.00000 0.00281 -0.00071 0.00211 3.09809 D26 -1.04731 0.00001 0.00037 0.00027 0.00063 -1.04668 D27 0.94972 -0.00005 0.00425 -0.00144 0.00280 0.95253 D28 -0.04562 -0.00002 0.00579 -0.00120 0.00459 -0.04103 D29 2.09427 0.00000 0.00334 -0.00023 0.00311 2.09739 D30 -2.19188 -0.00006 0.00722 -0.00194 0.00528 -2.18660 D31 1.41643 0.00003 0.00125 0.00037 0.00161 1.41804 D32 -2.77849 0.00004 -0.00071 0.00141 0.00070 -2.77779 D33 -0.61265 0.00007 -0.00017 0.00119 0.00101 -0.61164 D34 -1.37065 0.00000 0.00024 0.00053 0.00079 -1.36986 D35 2.82179 -0.00001 0.00170 -0.00047 0.00124 2.82303 D36 0.65993 -0.00001 0.00169 -0.00042 0.00127 0.66120 D37 -1.06140 0.00000 -0.00407 -0.00024 -0.00431 -1.06570 D38 0.38354 -0.00002 -0.00052 -0.00019 -0.00072 0.38282 D39 1.03506 -0.00001 -0.00364 -0.00078 -0.00441 1.03065 D40 -0.39290 0.00000 0.00030 -0.00001 0.00030 -0.39260 Item Value Threshold Converged? Maximum Force 0.000257 0.000015 NO RMS Force 0.000060 0.000010 NO Maximum Displacement 0.016563 0.000060 NO RMS Displacement 0.002858 0.000040 NO Predicted change in Energy=-2.927246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.893935 2.498126 -2.360246 2 6 0 4.727887 3.169533 -2.124263 3 1 0 6.953741 2.773738 -2.500696 4 1 0 4.541132 4.220709 -2.013553 5 7 0 3.707880 2.211432 -2.036222 6 1 0 2.727294 2.404890 -1.866573 7 6 0 4.240956 0.980889 -2.214720 8 1 0 3.706986 0.049629 -2.201598 9 7 0 5.559082 1.136001 -2.411672 10 6 0 6.538786 0.034826 -2.648694 11 1 0 6.000153 -0.913729 -2.590895 12 1 0 7.010874 0.192266 -3.617782 13 1 0 7.338043 0.118725 -1.912090 14 17 0 8.937508 2.106662 -2.828009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366069 0.000000 3 H 1.104027 2.291895 0.000000 4 H 2.217558 1.073361 2.855121 0.000000 5 N 2.228457 1.402185 3.326790 2.175320 0.000000 6 H 3.206247 2.157186 4.289640 2.570760 1.013783 7 C 2.248450 2.243981 3.264244 3.259909 1.352874 8 H 3.286800 3.283599 4.248723 4.257824 2.168120 9 N 1.403623 2.215569 2.152947 3.272636 2.173583 10 C 2.562592 3.657974 2.774117 4.681414 3.623087 11 H 3.421291 4.302260 3.809839 5.368847 3.915202 12 H 2.854110 4.038162 2.813386 4.990143 4.181882 13 H 2.819192 4.020617 2.746496 4.965811 4.192006 14 Cl 3.104091 4.398393 2.118361 4.945771 5.290265 6 7 8 9 10 6 H 0.000000 7 C 2.107168 0.000000 8 H 2.572798 1.073565 0.000000 9 N 3.150593 1.341755 2.157451 0.000000 10 C 4.555917 2.522576 2.866916 1.492844 0.000000 11 H 4.716935 2.612635 2.517584 2.104295 1.092347 12 H 5.129473 3.203585 3.597443 2.110222 1.089397 13 H 5.146613 3.229065 3.643235 2.109296 1.090154 14 Cl 6.291267 4.868376 5.655274 3.539672 3.174669 11 12 13 14 11 H 0.000000 12 H 1.816391 0.000000 13 H 1.821176 1.738342 0.000000 14 Cl 4.219838 2.828528 2.710920 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 0.309508 -0.751331 -0.012701 2 6 0 1.504502 -1.413204 -0.005202 3 1 0 -0.756518 -1.038465 -0.016963 4 1 0 1.716409 -2.465438 -0.007144 5 7 0 2.516384 -0.442609 0.007518 6 1 0 3.513225 -0.627023 0.014940 7 6 0 1.950108 0.786049 0.007906 8 1 0 2.470517 1.725008 0.016228 9 7 0 0.619010 0.617719 -0.004426 10 6 0 -0.396281 1.712142 -0.006229 11 1 0 0.135199 2.664999 0.046827 12 1 0 -1.005476 1.619585 -0.904618 13 1 0 -1.076319 1.554187 0.831049 14 17 0 -2.773637 -0.391798 0.005612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544444 1.0883931 0.8831591 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 339.8027577775 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= 5.39D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000008 0.000316 Ang= -0.04 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) = -722.662498082 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000087682 -0.000113905 -0.000043154 2 6 -0.000071590 0.000067509 -0.000004117 3 1 0.000045910 0.000004995 -0.000036136 4 1 -0.000011279 -0.000003217 0.000008673 5 7 0.000073265 0.000111285 -0.000027977 6 1 -0.000038142 -0.000085199 0.000028713 7 6 -0.000093064 0.000089721 -0.000068180 8 1 -0.000087426 -0.000174361 0.000011314 9 7 0.000142424 0.000031336 0.000188907 10 6 -0.000299869 -0.000200957 0.000083179 11 1 0.000021498 0.000077987 0.000003927 12 1 0.000007230 -0.000074953 -0.000039312 13 1 0.000160559 0.000286874 -0.000264689 14 17 0.000062799 -0.000017113 0.000158852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299869 RMS 0.000113288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194781 RMS 0.000053394 Search for a local minimum. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -3.60D-06 DEPred=-2.93D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.1955D+00 9.2891D-02 Trust test= 1.23D+00 RLast= 3.10D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00902 0.00991 0.01136 0.01145 Eigenvalues --- 0.01400 0.01856 0.02286 0.02474 0.03992 Eigenvalues --- 0.05200 0.05843 0.06296 0.06649 0.08529 Eigenvalues --- 0.09306 0.10166 0.13756 0.15988 0.16074 Eigenvalues --- 0.17114 0.23969 0.24412 0.27445 0.30403 Eigenvalues --- 0.33064 0.33872 0.34757 0.36120 0.37103 Eigenvalues --- 0.38367 0.41429 0.46734 0.48042 0.50039 Eigenvalues --- 0.61396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.01834703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71711 -0.54160 -0.37988 0.14032 0.08818 RFO-DIIS coefs: 0.00018 -0.00842 -0.01590 Iteration 1 RMS(Cart)= 0.00212248 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58150 0.00013 0.00021 0.00002 0.00023 2.58172 R2 2.08631 0.00007 -0.00044 0.00017 -0.00027 2.08604 R3 2.65246 -0.00003 0.00007 0.00005 0.00012 2.65258 R4 2.02836 0.00000 0.00002 -0.00001 0.00001 2.02837 R5 2.64975 0.00003 -0.00008 0.00016 0.00008 2.64983 R6 4.00312 0.00001 0.00319 -0.00071 0.00248 4.00561 R7 1.91577 0.00003 -0.00005 0.00005 0.00001 1.91578 R8 2.55656 0.00000 0.00017 -0.00008 0.00009 2.55666 R9 2.02874 0.00019 0.00040 0.00003 0.00043 2.02917 R10 2.53555 0.00011 -0.00007 0.00017 0.00010 2.53565 R11 2.82107 -0.00007 0.00045 -0.00036 0.00010 2.82116 R12 2.06424 -0.00008 0.00029 -0.00024 0.00005 2.06428 R13 2.05866 0.00004 -0.00009 0.00004 -0.00005 2.05861 R14 2.06009 -0.00003 -0.00001 0.00008 0.00007 2.06016 R15 5.34514 0.00013 0.01115 0.00103 0.01217 5.35731 R16 5.12290 -0.00014 0.00328 -0.00267 0.00061 5.12351 A1 2.37268 0.00001 -0.00057 0.00000 -0.00056 2.37212 A2 1.85423 -0.00003 0.00002 -0.00008 -0.00006 1.85417 A3 2.05625 0.00003 0.00054 0.00008 0.00061 2.05686 A4 2.27531 0.00001 0.00024 -0.00005 0.00020 2.27551 A5 1.87124 0.00000 0.00002 -0.00008 -0.00006 1.87118 A6 2.13664 -0.00001 -0.00026 0.00013 -0.00013 2.13650 A7 2.56807 0.00001 0.00119 0.00000 0.00116 2.56924 A8 2.19412 0.00007 -0.00007 0.00015 0.00009 2.19421 A9 1.90349 0.00003 -0.00009 0.00022 0.00014 1.90363 A10 2.18558 -0.00010 0.00014 -0.00038 -0.00023 2.18535 A11 2.20361 0.00003 -0.00005 0.00016 0.00009 2.20370 A12 1.87686 -0.00004 0.00015 -0.00027 -0.00013 1.87673 A13 2.20272 0.00001 -0.00005 0.00011 0.00004 2.20276 A14 1.91896 0.00005 -0.00009 0.00020 0.00012 1.91908 A15 2.17133 -0.00003 -0.00052 -0.00003 -0.00055 2.17078 A16 2.19289 -0.00002 0.00059 -0.00018 0.00043 2.19332 A17 1.88445 -0.00002 0.00010 0.00006 0.00016 1.88461 A18 1.89550 0.00006 -0.00015 0.00005 -0.00010 1.89540 A19 1.89347 -0.00002 -0.00001 -0.00026 -0.00027 1.89319 A20 1.96736 0.00002 -0.00066 0.00042 -0.00024 1.96711 A21 1.97425 0.00008 -0.00036 0.00049 0.00013 1.97438 A22 1.84651 -0.00011 0.00111 -0.00079 0.00031 1.84682 A23 1.71591 -0.00001 -0.00220 -0.00046 -0.00266 1.71325 A24 1.83456 0.00016 0.00199 0.00155 0.00352 1.83808 A25 1.17928 -0.00003 -0.00267 -0.00009 -0.00277 1.17651 A26 1.18769 -0.00004 -0.00046 0.00006 -0.00042 1.18727 A27 0.63704 -0.00003 -0.00075 -0.00012 -0.00087 0.63617 D1 0.00716 0.00001 0.00452 -0.00104 0.00349 0.01065 D2 -3.13367 0.00003 0.00257 -0.00002 0.00256 -3.13112 D3 3.14089 -0.00001 0.00111 -0.00064 0.00047 3.14137 D4 0.00006 0.00001 -0.00085 0.00038 -0.00046 -0.00041 D5 3.11207 -0.00003 -0.00896 -0.00018 -0.00916 3.10291 D6 -0.02099 0.00000 -0.00525 -0.00062 -0.00588 -0.02687 D7 -0.00020 0.00000 0.00053 -0.00014 0.00038 0.00018 D8 -3.13966 -0.00003 0.00041 -0.00050 -0.00010 -3.13976 D9 3.13521 -0.00002 -0.00217 0.00018 -0.00200 3.13321 D10 -0.00425 -0.00005 -0.00229 -0.00019 -0.00248 -0.00673 D11 -3.14115 -0.00002 -0.00038 -0.00038 -0.00077 3.14126 D12 0.00011 -0.00001 0.00090 -0.00050 0.00040 0.00051 D13 0.00112 0.00000 -0.00215 0.00053 -0.00161 -0.00049 D14 -3.14081 0.00001 -0.00087 0.00042 -0.00044 -3.14125 D15 0.37454 0.00003 0.00663 0.00075 0.00738 0.38192 D16 -0.31544 0.00005 0.00701 0.00088 0.00790 -0.30754 D17 -3.14150 0.00000 -0.00042 0.00018 -0.00024 3.14145 D18 -0.00023 0.00001 -0.00057 0.00041 -0.00016 -0.00039 D19 -0.00024 0.00001 0.00085 0.00007 0.00092 0.00069 D20 3.14103 0.00002 0.00071 0.00029 0.00100 -3.14116 D21 0.00027 0.00000 0.00003 -0.00017 -0.00013 0.00014 D22 3.13969 0.00002 0.00014 0.00020 0.00035 3.14004 D23 3.14154 0.00000 -0.00012 0.00006 -0.00005 3.14148 D24 -0.00222 0.00003 -0.00001 0.00043 0.00043 -0.00180 D25 3.09809 -0.00001 0.00224 -0.00061 0.00163 3.09972 D26 -1.04668 0.00004 0.00142 -0.00003 0.00137 -1.04530 D27 0.95253 -0.00008 0.00263 -0.00108 0.00154 0.95407 D28 -0.04103 -0.00004 0.00211 -0.00103 0.00108 -0.03995 D29 2.09739 0.00000 0.00129 -0.00045 0.00082 2.09821 D30 -2.18660 -0.00011 0.00250 -0.00150 0.00099 -2.18561 D31 1.41804 0.00000 0.00121 0.00007 0.00128 1.41932 D32 -2.77779 0.00003 0.00082 0.00045 0.00126 -2.77653 D33 -0.61164 0.00006 0.00073 0.00076 0.00149 -0.61015 D34 -1.36986 0.00001 0.00060 0.00056 0.00116 -1.36870 D35 2.82303 0.00000 0.00071 0.00036 0.00106 2.82409 D36 0.66120 0.00001 0.00098 0.00009 0.00107 0.66227 D37 -1.06570 0.00003 -0.00329 -0.00030 -0.00359 -1.06929 D38 0.38282 0.00000 -0.00039 -0.00006 -0.00045 0.38237 D39 1.03065 -0.00002 -0.00370 -0.00034 -0.00403 1.02662 D40 -0.39260 -0.00003 0.00007 -0.00013 -0.00007 -0.39266 Item Value Threshold Converged? Maximum Force 0.000195 0.000015 NO RMS Force 0.000053 0.000010 NO Maximum Displacement 0.013031 0.000060 NO RMS Displacement 0.002124 0.000040 NO Predicted change in Energy=-1.468974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.893689 2.497782 -2.362663 2 6 0 4.727960 3.169538 -2.125409 3 1 0 6.953357 2.773573 -2.502696 4 1 0 4.541179 4.220822 -2.015725 5 7 0 3.707969 2.211533 -2.035463 6 1 0 2.727710 2.405019 -1.863947 7 6 0 4.240633 0.980695 -2.213532 8 1 0 3.706505 0.049286 -2.198847 9 7 0 5.558572 1.135592 -2.412275 10 6 0 6.538377 0.034595 -2.650023 11 1 0 6.000062 -0.914170 -2.592237 12 1 0 7.009729 0.192290 -3.619398 13 1 0 7.337902 0.118742 -1.913683 14 17 0 8.940611 2.108401 -2.821113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366188 0.000000 3 H 1.103886 2.291620 0.000000 4 H 2.217773 1.073366 2.854868 0.000000 5 N 2.228536 1.402229 3.326670 2.175286 0.000000 6 H 3.206361 2.157279 4.289513 2.570767 1.013786 7 C 2.248642 2.244168 3.264491 3.260043 1.352924 8 H 3.287209 3.284012 4.249248 4.258159 2.168412 9 N 1.403683 2.215659 2.153272 3.272764 2.173561 10 C 2.562321 3.657964 2.774151 4.681414 3.623252 11 H 3.421321 4.302656 3.810018 5.369250 3.915828 12 H 2.853108 4.037633 2.813046 4.989447 4.181844 13 H 2.819072 4.020446 2.746441 4.965796 4.191780 14 Cl 3.105725 4.399596 2.119676 4.946310 5.292299 6 7 8 9 10 6 H 0.000000 7 C 2.107093 0.000000 8 H 2.572873 1.073792 0.000000 9 N 3.150538 1.341811 2.157722 0.000000 10 C 4.556096 2.522947 2.867625 1.492896 0.000000 11 H 4.717596 2.613336 2.518612 2.104477 1.092372 12 H 5.129665 3.204051 3.598570 2.110172 1.089371 13 H 5.146203 3.228924 3.643239 2.109169 1.090191 14 Cl 6.293194 4.871414 5.658890 3.542837 3.178156 11 12 13 14 11 H 0.000000 12 H 1.816244 0.000000 13 H 1.821307 1.738554 0.000000 14 Cl 4.223168 2.834969 2.711245 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 0.309277 -0.750541 -0.016701 2 6 0 1.503619 -1.413806 -0.006798 3 1 0 -0.756767 -1.037047 -0.022136 4 1 0 1.714582 -2.466231 -0.010137 5 7 0 2.516507 -0.444255 0.009693 6 1 0 3.513145 -0.629632 0.020173 7 6 0 1.951658 0.785114 0.010493 8 1 0 2.473174 1.723691 0.021591 9 7 0 0.620366 0.618190 -0.005433 10 6 0 -0.394274 1.713285 -0.008587 11 1 0 0.137565 2.665897 0.045789 12 1 0 -1.001694 1.621539 -0.908227 13 1 0 -1.075814 1.555115 0.827476 14 17 0 -2.775528 -0.391482 0.007365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513776 1.0874055 0.8824096 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 339.7218339925 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= 5.40D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000013 0.000252 Ang= -0.03 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) = -722.662500782 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000113840 -0.000098329 0.000095259 2 6 -0.000047474 -0.000035602 -0.000100668 3 1 0.000158925 -0.000023018 -0.000080443 4 1 0.000010669 -0.000006340 0.000031517 5 7 0.000084797 0.000065528 0.000026393 6 1 -0.000038433 -0.000062584 0.000008091 7 6 -0.000084206 0.000035988 -0.000072888 8 1 -0.000006265 -0.000027315 0.000006144 9 7 0.000196155 0.000076392 0.000098516 10 6 -0.000329538 -0.000178676 0.000143493 11 1 0.000038914 0.000103852 0.000003172 12 1 0.000017959 -0.000087163 -0.000051370 13 1 0.000193843 0.000297636 -0.000285025 14 17 -0.000081506 -0.000060370 0.000177808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329538 RMS 0.000119346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197800 RMS 0.000048368 Search for a local minimum. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -2.70D-06 DEPred=-1.47D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.1955D+00 6.7401D-02 Trust test= 1.84D+00 RLast= 2.25D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00904 0.00924 0.01058 0.01135 Eigenvalues --- 0.01161 0.01747 0.02219 0.02504 0.03989 Eigenvalues --- 0.05236 0.06065 0.06292 0.06451 0.08460 Eigenvalues --- 0.08849 0.09599 0.14380 0.15905 0.16101 Eigenvalues --- 0.16688 0.23908 0.24564 0.27550 0.30562 Eigenvalues --- 0.33069 0.33607 0.34801 0.36159 0.37110 Eigenvalues --- 0.38534 0.42270 0.46793 0.48064 0.51033 Eigenvalues --- 0.63206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.14693030D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.76918 -2.00000 0.29582 -0.00734 -0.05766 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00427461 RMS(Int)= 0.00002815 Iteration 2 RMS(Cart)= 0.00002221 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58172 0.00002 0.00038 0.00005 0.00043 2.58215 R2 2.08604 0.00012 -0.00039 0.00006 -0.00033 2.08572 R3 2.65258 -0.00010 0.00030 -0.00056 -0.00026 2.65232 R4 2.02837 0.00000 0.00002 -0.00001 0.00000 2.02837 R5 2.64983 -0.00002 0.00019 -0.00043 -0.00024 2.64959 R6 4.00561 -0.00005 0.00447 -0.00058 0.00390 4.00950 R7 1.91578 0.00003 0.00000 0.00003 0.00004 1.91582 R8 2.55666 -0.00005 0.00022 -0.00003 0.00019 2.55684 R9 2.02917 0.00003 0.00069 -0.00003 0.00067 2.02984 R10 2.53565 0.00004 0.00029 -0.00031 -0.00002 2.53563 R11 2.82116 -0.00010 0.00017 -0.00012 0.00006 2.82122 R12 2.06428 -0.00011 0.00007 -0.00014 -0.00007 2.06422 R13 2.05861 0.00004 -0.00006 -0.00004 -0.00010 2.05851 R14 2.06016 -0.00004 0.00015 0.00003 0.00019 2.06035 R15 5.35731 0.00008 0.01876 0.00714 0.02589 5.38320 R16 5.12351 -0.00020 0.00019 -0.00379 -0.00360 5.11991 A1 2.37212 0.00003 -0.00099 -0.00007 -0.00106 2.37106 A2 1.85417 -0.00001 -0.00011 0.00018 0.00007 1.85424 A3 2.05686 -0.00002 0.00107 -0.00011 0.00093 2.05779 A4 2.27551 -0.00001 0.00030 0.00002 0.00032 2.27583 A5 1.87118 0.00001 -0.00011 0.00004 -0.00006 1.87111 A6 2.13650 0.00000 -0.00020 -0.00007 -0.00026 2.13624 A7 2.56924 0.00000 0.00147 0.00073 0.00216 2.57140 A8 2.19421 0.00007 0.00012 0.00026 0.00038 2.19459 A9 1.90363 -0.00001 0.00028 -0.00034 -0.00006 1.90357 A10 2.18535 -0.00006 -0.00040 0.00008 -0.00032 2.18503 A11 2.20370 0.00001 0.00019 -0.00015 0.00004 2.20374 A12 1.87673 -0.00001 -0.00028 0.00040 0.00012 1.87685 A13 2.20276 0.00000 0.00009 -0.00025 -0.00016 2.20260 A14 1.91908 0.00001 0.00021 -0.00029 -0.00007 1.91901 A15 2.17078 0.00003 -0.00086 0.00015 -0.00073 2.17005 A16 2.19332 -0.00005 0.00066 0.00013 0.00081 2.19413 A17 1.88461 -0.00001 0.00029 0.00031 0.00061 1.88522 A18 1.89540 0.00005 -0.00023 0.00008 -0.00018 1.89522 A19 1.89319 -0.00003 -0.00035 -0.00014 -0.00049 1.89270 A20 1.96711 0.00000 -0.00032 -0.00007 -0.00040 1.96672 A21 1.97438 0.00007 0.00026 0.00028 0.00055 1.97493 A22 1.84682 -0.00009 0.00031 -0.00048 -0.00015 1.84667 A23 1.71325 -0.00004 -0.00418 -0.00259 -0.00676 1.70648 A24 1.83808 0.00014 0.00576 0.00328 0.00904 1.84712 A25 1.17651 -0.00001 -0.00415 -0.00112 -0.00529 1.17122 A26 1.18727 -0.00003 -0.00061 0.00017 -0.00049 1.18678 A27 0.63617 -0.00002 -0.00133 -0.00048 -0.00183 0.63435 D1 0.01065 -0.00001 0.00538 0.00056 0.00594 0.01659 D2 -3.13112 0.00003 0.00395 0.00083 0.00478 -3.12634 D3 3.14137 -0.00002 0.00073 -0.00016 0.00058 -3.14124 D4 -0.00041 0.00002 -0.00069 0.00011 -0.00058 -0.00099 D5 3.10291 -0.00002 -0.01432 -0.00474 -0.01907 3.08384 D6 -0.02687 -0.00001 -0.00927 -0.00396 -0.01324 -0.04010 D7 0.00018 -0.00001 0.00056 -0.00007 0.00049 0.00067 D8 -3.13976 -0.00003 0.00037 -0.00022 0.00014 -3.13962 D9 3.13321 -0.00002 -0.00310 -0.00063 -0.00375 3.12946 D10 -0.00673 -0.00004 -0.00329 -0.00079 -0.00410 -0.01082 D11 3.14126 -0.00002 -0.00047 -0.00066 -0.00114 3.14012 D12 0.00051 -0.00002 0.00060 -0.00012 0.00048 0.00099 D13 -0.00049 0.00002 -0.00176 -0.00042 -0.00218 -0.00267 D14 -3.14125 0.00001 -0.00068 0.00012 -0.00056 3.14138 D15 0.38192 0.00003 0.01133 0.00454 0.01586 0.39778 D16 -0.30754 0.00004 0.01214 0.00494 0.01710 -0.29044 D17 3.14145 0.00001 -0.00053 0.00033 -0.00020 3.14125 D18 -0.00039 0.00001 -0.00025 0.00008 -0.00017 -0.00057 D19 0.00069 0.00000 0.00054 0.00087 0.00142 0.00210 D20 -3.14116 0.00001 0.00082 0.00062 0.00144 -3.13972 D21 0.00014 0.00000 -0.00019 -0.00001 -0.00020 -0.00006 D22 3.14004 0.00001 0.00001 0.00015 0.00016 3.14021 D23 3.14148 0.00000 0.00009 -0.00026 -0.00018 3.14131 D24 -0.00180 0.00002 0.00028 -0.00010 0.00018 -0.00162 D25 3.09972 -0.00002 0.00192 -0.00057 0.00135 3.10107 D26 -1.04530 0.00001 0.00156 -0.00042 0.00113 -1.04417 D27 0.95407 -0.00008 0.00163 -0.00102 0.00060 0.95467 D28 -0.03995 -0.00004 0.00169 -0.00075 0.00094 -0.03901 D29 2.09821 -0.00001 0.00133 -0.00060 0.00072 2.09893 D30 -2.18561 -0.00010 0.00140 -0.00120 0.00020 -2.18541 D31 1.41932 -0.00001 0.00219 0.00057 0.00274 1.42206 D32 -2.77653 0.00002 0.00219 0.00096 0.00314 -2.77339 D33 -0.61015 0.00005 0.00254 0.00094 0.00347 -0.60668 D34 -1.36870 0.00003 0.00185 0.00178 0.00365 -1.36505 D35 2.82409 0.00001 0.00155 0.00131 0.00287 2.82696 D36 0.66227 0.00003 0.00157 0.00156 0.00313 0.66540 D37 -1.06929 0.00003 -0.00550 -0.00180 -0.00729 -1.07659 D38 0.38237 0.00000 -0.00075 0.00008 -0.00067 0.38170 D39 1.02662 -0.00002 -0.00605 -0.00261 -0.00867 1.01795 D40 -0.39266 -0.00004 -0.00008 -0.00059 -0.00069 -0.39335 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000048 0.000010 NO Maximum Displacement 0.027444 0.000060 NO RMS Displacement 0.004280 0.000040 NO Predicted change in Energy=-3.075209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.893067 2.496964 -2.367346 2 6 0 4.727997 3.169442 -2.127601 3 1 0 6.952553 2.773053 -2.506800 4 1 0 4.541339 4.220907 -2.019436 5 7 0 3.708120 2.211865 -2.033840 6 1 0 2.728432 2.405331 -1.858947 7 6 0 4.240212 0.980604 -2.211441 8 1 0 3.705870 0.048958 -2.193983 9 7 0 5.557663 1.134875 -2.413794 10 6 0 6.537465 0.034078 -2.652669 11 1 0 6.000201 -0.915152 -2.593443 12 1 0 7.006694 0.191385 -3.623076 13 1 0 7.338531 0.119867 -1.918047 14 17 0 8.946111 2.111523 -2.806590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366416 0.000000 3 H 1.103713 2.291193 0.000000 4 H 2.218150 1.073369 2.854427 0.000000 5 N 2.228565 1.402103 3.326404 2.175020 0.000000 6 H 3.206521 2.157382 4.289304 2.570740 1.013807 7 C 2.248463 2.244098 3.264491 3.259925 1.353022 8 H 3.287342 3.284291 4.249646 4.258361 2.168829 9 N 1.403545 2.215788 2.153600 3.272924 2.173726 10 C 2.561731 3.657920 2.774087 4.681350 3.623658 11 H 3.421276 4.303419 3.810162 5.369997 3.917273 12 H 2.851792 4.037044 2.813185 4.988655 4.181938 13 H 2.818125 4.019790 2.744996 4.965188 4.191628 14 Cl 3.108468 4.401443 2.121737 4.946829 5.295636 6 7 8 9 10 6 H 0.000000 7 C 2.107030 0.000000 8 H 2.572961 1.074146 0.000000 9 N 3.150629 1.341799 2.157932 0.000000 10 C 4.556486 2.523483 2.868543 1.492925 0.000000 11 H 4.719063 2.614838 2.520521 2.104928 1.092336 12 H 5.130032 3.204529 3.599727 2.110030 1.089317 13 H 5.145858 3.229014 3.643816 2.108909 1.090292 14 Cl 6.296338 4.876337 5.664767 3.548197 3.184501 11 12 13 14 11 H 0.000000 12 H 1.815929 0.000000 13 H 1.821690 1.738493 0.000000 14 Cl 4.229016 2.848669 2.709339 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 0.308928 -0.748829 -0.024792 2 6 0 1.502029 -1.414701 -0.010087 3 1 0 -0.757229 -1.034181 -0.032998 4 1 0 1.711197 -2.467476 -0.015826 5 7 0 2.516656 -0.447317 0.014258 6 1 0 3.512926 -0.634358 0.030594 7 6 0 1.954146 0.783230 0.015665 8 1 0 2.477543 1.721085 0.032219 9 7 0 0.622627 0.619104 -0.007686 10 6 0 -0.390635 1.715505 -0.013183 11 1 0 0.141540 2.667626 0.045581 12 1 0 -0.993790 1.626375 -0.915886 13 1 0 -1.076422 1.555583 0.819199 14 17 0 -2.778679 -0.391082 0.010912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457918 1.0857892 0.8811778 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 339.5954506609 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= 5.40D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000033 0.000436 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) = -722.662505519 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000289900 0.000119024 0.000275528 2 6 0.000075404 -0.000081311 -0.000233242 3 1 0.000311462 -0.000058202 -0.000125737 4 1 0.000061551 -0.000003810 0.000060914 5 7 0.000128452 -0.000132300 0.000077221 6 1 -0.000020710 -0.000029128 -0.000023961 7 6 -0.000268668 -0.000243801 -0.000065665 8 1 0.000108913 0.000201827 0.000003759 9 7 0.000217248 0.000133754 -0.000010799 10 6 -0.000264226 -0.000077194 0.000219509 11 1 0.000036641 0.000126330 0.000007707 12 1 -0.000005520 -0.000128478 -0.000113125 13 1 0.000228631 0.000316440 -0.000280534 14 17 -0.000319281 -0.000143149 0.000208426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319281 RMS 0.000170974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294055 RMS 0.000072595 Search for a local minimum. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.74D-06 DEPred=-3.08D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 1.1955D+00 1.4218D-01 Trust test= 1.54D+00 RLast= 4.74D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00096 0.00693 0.00901 0.01011 0.01128 Eigenvalues --- 0.01162 0.01711 0.02186 0.02565 0.03989 Eigenvalues --- 0.04779 0.05873 0.06331 0.06776 0.08317 Eigenvalues --- 0.08693 0.09956 0.14084 0.16044 0.16288 Eigenvalues --- 0.17386 0.23967 0.24738 0.27659 0.30972 Eigenvalues --- 0.32308 0.33439 0.34795 0.36296 0.37120 Eigenvalues --- 0.37913 0.42189 0.46808 0.48028 0.54810 Eigenvalues --- 0.69966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.13317935D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24447 -1.12636 -0.11811 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00545652 RMS(Int)= 0.00005196 Iteration 2 RMS(Cart)= 0.00003510 RMS(Int)= 0.00002855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58215 -0.00019 0.00056 -0.00004 0.00052 2.58267 R2 2.08572 0.00016 -0.00044 0.00016 -0.00026 2.08545 R3 2.65232 -0.00005 -0.00031 0.00021 -0.00011 2.65221 R4 2.02837 -0.00001 0.00001 0.00001 0.00002 2.02839 R5 2.64959 0.00007 -0.00028 0.00028 0.00000 2.64959 R6 4.00950 -0.00016 0.00514 -0.00036 0.00479 4.01429 R7 1.91582 0.00001 0.00005 0.00001 0.00006 1.91588 R8 2.55684 -0.00014 0.00024 -0.00001 0.00024 2.55708 R9 2.02984 -0.00023 0.00088 -0.00005 0.00083 2.03067 R10 2.53563 0.00003 -0.00001 0.00024 0.00022 2.53586 R11 2.82122 -0.00016 0.00008 -0.00020 -0.00012 2.82110 R12 2.06422 -0.00013 -0.00008 -0.00014 -0.00022 2.06399 R13 2.05851 0.00005 -0.00013 0.00006 -0.00006 2.05845 R14 2.06035 -0.00005 0.00025 0.00009 0.00038 2.06073 R15 5.38320 0.00003 0.03366 0.00044 0.03405 5.41725 R16 5.11991 -0.00029 -0.00441 -0.00715 -0.01154 5.10837 A1 2.37106 0.00009 -0.00138 0.00015 -0.00120 2.36986 A2 1.85424 -0.00003 0.00008 -0.00013 -0.00005 1.85419 A3 2.05779 -0.00007 0.00123 -0.00001 0.00117 2.05895 A4 2.27583 -0.00006 0.00043 -0.00012 0.00031 2.27614 A5 1.87111 0.00001 -0.00009 -0.00005 -0.00014 1.87098 A6 2.13624 0.00005 -0.00034 0.00017 -0.00017 2.13607 A7 2.57140 -0.00002 0.00283 -0.00070 0.00203 2.57343 A8 2.19459 0.00001 0.00048 0.00001 0.00048 2.19507 A9 1.90357 0.00004 -0.00006 0.00027 0.00022 1.90379 A10 2.18503 -0.00005 -0.00043 -0.00027 -0.00071 2.18432 A11 2.20374 0.00004 0.00006 0.00018 0.00025 2.20399 A12 1.87685 -0.00009 0.00013 -0.00037 -0.00025 1.87660 A13 2.20260 0.00005 -0.00019 0.00018 0.00000 2.20260 A14 1.91901 0.00007 -0.00007 0.00028 0.00022 1.91923 A15 2.17005 0.00008 -0.00098 -0.00004 -0.00108 2.16897 A16 2.19413 -0.00014 0.00105 -0.00024 0.00086 2.19498 A17 1.88522 -0.00001 0.00078 0.00002 0.00084 1.88606 A18 1.89522 0.00004 -0.00023 0.00006 -0.00023 1.89499 A19 1.89270 -0.00003 -0.00064 0.00000 -0.00068 1.89202 A20 1.96672 -0.00002 -0.00052 0.00029 -0.00024 1.96647 A21 1.97493 0.00006 0.00070 0.00044 0.00114 1.97607 A22 1.84667 -0.00004 -0.00015 -0.00083 -0.00093 1.84574 A23 1.70648 -0.00009 -0.00873 -0.00160 -0.01032 1.69617 A24 1.84712 0.00011 0.01166 0.00251 0.01418 1.86130 A25 1.17122 0.00003 -0.00691 0.00063 -0.00632 1.16490 A26 1.18678 0.00001 -0.00066 0.00040 -0.00036 1.18643 A27 0.63435 0.00000 -0.00238 0.00013 -0.00231 0.63204 D1 0.01659 -0.00003 0.00780 -0.00135 0.00646 0.02305 D2 -3.12634 0.00003 0.00625 -0.00065 0.00561 -3.12072 D3 -3.14124 -0.00002 0.00077 -0.00035 0.00042 -3.14082 D4 -0.00099 0.00004 -0.00078 0.00035 -0.00042 -0.00140 D5 3.08384 0.00000 -0.02481 0.00143 -0.02341 3.06043 D6 -0.04010 -0.00001 -0.01717 0.00034 -0.01684 -0.05695 D7 0.00067 -0.00003 0.00066 -0.00028 0.00037 0.00104 D8 -3.13962 -0.00003 0.00016 -0.00017 -0.00002 -3.13963 D9 3.12946 -0.00002 -0.00490 0.00051 -0.00442 3.12504 D10 -0.01082 -0.00002 -0.00539 0.00062 -0.00480 -0.01563 D11 3.14012 -0.00001 -0.00151 -0.00002 -0.00153 3.13859 D12 0.00099 -0.00004 0.00065 -0.00031 0.00034 0.00133 D13 -0.00267 0.00004 -0.00290 0.00061 -0.00229 -0.00497 D14 3.14138 0.00002 -0.00075 0.00032 -0.00042 3.14096 D15 0.39778 0.00003 0.02060 -0.00047 0.02009 0.41787 D16 -0.29044 0.00003 0.02221 -0.00046 0.02180 -0.26864 D17 3.14125 0.00001 -0.00027 0.00027 0.00000 3.14125 D18 -0.00057 0.00002 -0.00024 0.00013 -0.00011 -0.00068 D19 0.00210 -0.00001 0.00187 -0.00002 0.00186 0.00396 D20 -3.13972 0.00000 0.00191 -0.00015 0.00175 -3.13797 D21 -0.00006 0.00000 -0.00026 0.00009 -0.00016 -0.00022 D22 3.14021 0.00000 0.00024 -0.00002 0.00023 3.14044 D23 3.14131 0.00001 -0.00022 -0.00004 -0.00027 3.14104 D24 -0.00162 0.00001 0.00028 -0.00016 0.00012 -0.00149 D25 3.10107 -0.00004 0.00187 -0.00265 -0.00079 3.10028 D26 -1.04417 -0.00005 0.00157 -0.00225 -0.00071 -1.04488 D27 0.95467 -0.00008 0.00093 -0.00319 -0.00227 0.95240 D28 -0.03901 -0.00003 0.00130 -0.00252 -0.00123 -0.04025 D29 2.09893 -0.00004 0.00100 -0.00212 -0.00116 2.09778 D30 -2.18541 -0.00008 0.00036 -0.00307 -0.00272 -2.18813 D31 1.42206 0.00000 0.00356 0.00087 0.00440 1.42646 D32 -2.77339 -0.00001 0.00406 0.00111 0.00514 -2.76825 D33 -0.60668 0.00003 0.00450 0.00127 0.00577 -0.60091 D34 -1.36505 0.00004 0.00468 0.00082 0.00554 -1.35951 D35 2.82696 0.00003 0.00370 0.00052 0.00423 2.83119 D36 0.66540 0.00005 0.00402 0.00046 0.00448 0.66988 D37 -1.07659 0.00002 -0.00950 0.00005 -0.00941 -1.08600 D38 0.38170 0.00000 -0.00089 -0.00013 -0.00101 0.38069 D39 1.01795 0.00000 -0.01126 0.00028 -0.01099 1.00696 D40 -0.39335 -0.00004 -0.00086 -0.00025 -0.00114 -0.39449 Item Value Threshold Converged? Maximum Force 0.000294 0.000015 NO RMS Force 0.000073 0.000010 NO Maximum Displacement 0.035283 0.000060 NO RMS Displacement 0.005463 0.000040 NO Predicted change in Energy=-4.078450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.892436 2.496040 -2.372717 2 6 0 4.728116 3.169395 -2.130248 3 1 0 6.951800 2.772427 -2.511406 4 1 0 4.541720 4.221069 -2.023592 5 7 0 3.708331 2.212165 -2.032029 6 1 0 2.729307 2.405514 -1.853148 7 6 0 4.239467 0.980283 -2.209146 8 1 0 3.704814 0.048371 -2.188656 9 7 0 5.556453 1.134037 -2.415664 10 6 0 6.536240 0.033629 -2.655977 11 1 0 6.000865 -0.916284 -2.592888 12 1 0 7.001521 0.189548 -3.628470 13 1 0 7.340635 0.123160 -1.925152 14 17 0 8.952551 2.114345 -2.787920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366689 0.000000 3 H 1.103575 2.290772 0.000000 4 H 2.218569 1.073377 2.853947 0.000000 5 N 2.228669 1.402104 3.326227 2.174926 0.000000 6 H 3.206794 2.157669 4.289216 2.571018 1.013839 7 C 2.248684 2.244373 3.264949 3.260135 1.353148 8 H 3.287955 3.285018 4.250596 4.258998 2.169458 9 N 1.403489 2.215917 2.154178 3.273098 2.173727 10 C 2.560896 3.657694 2.773915 4.681098 3.623865 11 H 3.421139 4.304265 3.810185 5.370810 3.918860 12 H 2.850770 4.036400 2.814528 4.987927 4.181471 13 H 2.815698 4.018316 2.741076 4.963514 4.191538 14 Cl 3.111654 4.403580 2.124273 4.947516 5.299319 6 7 8 9 10 6 H 0.000000 7 C 2.106798 0.000000 8 H 2.572995 1.074585 0.000000 9 N 3.150529 1.341917 2.158418 0.000000 10 C 4.556655 2.524079 2.869769 1.492859 0.000000 11 H 4.720662 2.616629 2.523056 2.105404 1.092219 12 H 5.129726 3.204479 3.600176 2.109782 1.089284 13 H 5.145742 3.229947 3.646124 2.108502 1.090492 14 Cl 6.299789 4.882032 5.671517 3.554302 3.191450 11 12 13 14 11 H 0.000000 12 H 1.815656 0.000000 13 H 1.822444 1.738015 0.000000 14 Cl 4.234998 2.866686 2.703232 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 0.308527 -0.746980 -0.034632 2 6 0 1.500218 -1.415782 -0.014284 3 1 0 -0.757790 -1.031070 -0.046435 4 1 0 1.707359 -2.468948 -0.022784 5 7 0 2.516739 -0.450684 0.019884 6 1 0 3.512568 -0.639474 0.043411 7 6 0 1.957079 0.781300 0.022075 8 1 0 2.482551 1.718356 0.045252 9 7 0 0.625277 0.620084 -0.010418 10 6 0 -0.386502 1.717745 -0.018828 11 1 0 0.145556 2.669281 0.047780 12 1 0 -0.982997 1.632885 -0.926316 13 1 0 -1.079264 1.553773 0.807227 14 17 0 -2.782236 -0.390488 0.015272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396863 1.0839444 0.8798063 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 339.4498406034 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= 5.40D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000052 0.000493 Ang= -0.06 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.662511920 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000588129 0.000289920 0.000445822 2 6 0.000173651 -0.000248754 -0.000341992 3 1 0.000450761 -0.000127553 -0.000159936 4 1 0.000098422 -0.000008960 0.000090099 5 7 0.000110656 -0.000299148 0.000137962 6 1 0.000006769 0.000041001 -0.000063246 7 6 -0.000266434 -0.000369656 -0.000081888 8 1 0.000259196 0.000488560 0.000003256 9 7 0.000228093 0.000155170 -0.000119234 10 6 -0.000074406 0.000095963 0.000298375 11 1 0.000033176 0.000114772 0.000010060 12 1 -0.000086088 -0.000222148 -0.000208967 13 1 0.000232840 0.000313155 -0.000256039 14 17 -0.000578507 -0.000222321 0.000245728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588129 RMS 0.000254416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552673 RMS 0.000117977 Search for a local minimum. Step number 20 out of a maximum of 93 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.40D-06 DEPred=-4.08D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.1955D+00 1.8737D-01 Trust test= 1.57D+00 RLast= 6.25D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00502 0.00906 0.01021 0.01131 Eigenvalues --- 0.01171 0.01659 0.02169 0.02606 0.03859 Eigenvalues --- 0.04179 0.05805 0.06309 0.07005 0.08458 Eigenvalues --- 0.08663 0.10631 0.13861 0.16055 0.16284 Eigenvalues --- 0.19538 0.23961 0.25159 0.27490 0.30868 Eigenvalues --- 0.31995 0.33426 0.34784 0.36312 0.37127 Eigenvalues --- 0.37545 0.41817 0.46825 0.48000 0.57276 Eigenvalues --- 0.83928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.90426827D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.44722 -2.00000 0.55278 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01453163 RMS(Int)= 0.00033641 Iteration 2 RMS(Cart)= 0.00024795 RMS(Int)= 0.00013080 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58267 -0.00042 0.00051 0.00074 0.00125 2.58392 R2 2.08545 0.00018 -0.00020 -0.00023 -0.00037 2.08508 R3 2.65221 -0.00010 -0.00001 -0.00077 -0.00078 2.65143 R4 2.02839 -0.00002 0.00002 0.00000 0.00002 2.02840 R5 2.64959 0.00002 0.00013 -0.00062 -0.00045 2.64915 R6 4.01429 -0.00027 0.00478 0.00513 0.00995 4.02425 R7 1.91588 -0.00001 0.00007 0.00009 0.00016 1.91604 R8 2.55708 -0.00024 0.00024 0.00018 0.00046 2.55754 R9 2.03067 -0.00055 0.00083 0.00107 0.00190 2.03257 R10 2.53586 -0.00009 0.00033 -0.00005 0.00026 2.53612 R11 2.82110 -0.00017 -0.00021 -0.00019 -0.00041 2.82069 R12 2.06399 -0.00012 -0.00028 -0.00034 -0.00062 2.06337 R13 2.05845 0.00006 -0.00003 -0.00014 -0.00010 2.05835 R14 2.06073 -0.00008 0.00044 0.00057 0.00123 2.06196 R15 5.41725 -0.00002 0.03496 0.05860 0.09330 5.51056 R16 5.10837 -0.00041 -0.01471 -0.02605 -0.04067 5.06769 A1 2.36986 0.00015 -0.00116 -0.00147 -0.00250 2.36736 A2 1.85419 0.00000 -0.00011 0.00016 0.00004 1.85422 A3 2.05895 -0.00015 0.00117 0.00115 0.00211 2.06106 A4 2.27614 -0.00010 0.00027 0.00047 0.00075 2.27689 A5 1.87098 0.00003 -0.00017 -0.00007 -0.00025 1.87072 A6 2.13607 0.00007 -0.00011 -0.00040 -0.00050 2.13557 A7 2.57343 -0.00003 0.00175 0.00309 0.00443 2.57787 A8 2.19507 -0.00003 0.00049 0.00093 0.00141 2.19648 A9 1.90379 -0.00001 0.00035 -0.00020 0.00016 1.90395 A10 2.18432 0.00004 -0.00084 -0.00074 -0.00160 2.18273 A11 2.20399 0.00000 0.00034 0.00005 0.00041 2.20440 A12 1.87660 -0.00005 -0.00042 0.00031 -0.00015 1.87645 A13 2.20260 0.00005 0.00008 -0.00036 -0.00026 2.20234 A14 1.91923 0.00002 0.00036 -0.00020 0.00020 1.91943 A15 2.16897 0.00017 -0.00115 -0.00103 -0.00243 2.16654 A16 2.19498 -0.00019 0.00080 0.00124 0.00223 2.19722 A17 1.88606 0.00000 0.00088 0.00132 0.00237 1.88843 A18 1.89499 0.00003 -0.00023 -0.00008 -0.00051 1.89449 A19 1.89202 -0.00005 -0.00071 -0.00095 -0.00189 1.89013 A20 1.96647 -0.00008 -0.00013 -0.00073 -0.00096 1.96552 A21 1.97607 0.00003 0.00135 0.00181 0.00316 1.97923 A22 1.84574 0.00006 -0.00126 -0.00150 -0.00245 1.84329 A23 1.69617 -0.00019 -0.01119 -0.02009 -0.03120 1.66497 A24 1.86130 0.00006 0.01553 0.02542 0.04106 1.90236 A25 1.16490 0.00008 -0.00622 -0.00943 -0.01580 1.14910 A26 1.18643 0.00005 -0.00025 0.00019 -0.00050 1.18593 A27 0.63204 0.00003 -0.00233 -0.00377 -0.00646 0.62558 D1 0.02305 -0.00005 0.00606 0.00970 0.01578 0.03883 D2 -3.12072 0.00003 0.00548 0.00858 0.01411 -3.10662 D3 -3.14082 -0.00003 0.00030 0.00005 0.00034 -3.14048 D4 -0.00140 0.00005 -0.00029 -0.00107 -0.00133 -0.00274 D5 3.06043 0.00001 -0.02334 -0.03854 -0.06196 2.99847 D6 -0.05695 -0.00002 -0.01706 -0.02803 -0.04513 -0.10207 D7 0.00104 -0.00004 0.00026 0.00108 0.00131 0.00234 D8 -3.13963 -0.00002 -0.00010 0.00063 0.00049 -3.13914 D9 3.12504 -0.00002 -0.00433 -0.00658 -0.01099 3.11405 D10 -0.01563 0.00000 -0.00469 -0.00703 -0.01181 -0.02744 D11 3.13859 0.00000 -0.00159 -0.00101 -0.00261 3.13598 D12 0.00133 -0.00004 0.00022 0.00073 0.00094 0.00227 D13 -0.00497 0.00006 -0.00211 -0.00201 -0.00412 -0.00909 D14 3.14096 0.00003 -0.00030 -0.00028 -0.00057 3.14039 D15 0.41787 0.00004 0.02031 0.03301 0.05309 0.47096 D16 -0.26864 0.00002 0.02210 0.03610 0.05847 -0.21017 D17 3.14125 0.00002 0.00011 0.00002 0.00014 3.14139 D18 -0.00068 0.00002 -0.00006 -0.00005 -0.00013 -0.00081 D19 0.00396 -0.00002 0.00190 0.00174 0.00365 0.00761 D20 -3.13797 -0.00002 0.00174 0.00166 0.00338 -3.13459 D21 -0.00022 0.00001 -0.00012 -0.00063 -0.00073 -0.00094 D22 3.14044 -0.00001 0.00025 -0.00017 0.00010 3.14054 D23 3.14104 0.00001 -0.00029 -0.00071 -0.00099 3.14005 D24 -0.00149 0.00000 0.00008 -0.00025 -0.00016 -0.00166 D25 3.10028 -0.00006 -0.00188 -0.00453 -0.00645 3.09383 D26 -1.04488 -0.00013 -0.00165 -0.00467 -0.00648 -1.05136 D27 0.95240 -0.00007 -0.00362 -0.00697 -0.01059 0.94181 D28 -0.04025 -0.00004 -0.00230 -0.00506 -0.00739 -0.04764 D29 2.09778 -0.00011 -0.00207 -0.00520 -0.00742 2.09036 D30 -2.18813 -0.00004 -0.00404 -0.00749 -0.01153 -2.19966 D31 1.42646 -0.00001 0.00485 0.00748 0.01221 1.43866 D32 -2.76825 -0.00004 0.00570 0.00862 0.01423 -2.75401 D33 -0.60091 -0.00001 0.00643 0.00939 0.01589 -0.58502 D34 -1.35951 0.00005 0.00600 0.01110 0.01731 -1.34220 D35 2.83119 0.00006 0.00454 0.00895 0.01363 2.84482 D36 0.66988 0.00010 0.00475 0.00978 0.01458 0.68446 D37 -1.08600 0.00002 -0.00959 -0.01503 -0.02450 -1.11050 D38 0.38069 -0.00001 -0.00109 -0.00110 -0.00216 0.37853 D39 1.00696 0.00002 -0.01111 -0.01855 -0.02973 0.97723 D40 -0.39449 -0.00004 -0.00128 -0.00293 -0.00443 -0.39892 Item Value Threshold Converged? Maximum Force 0.000553 0.000015 NO RMS Force 0.000118 0.000010 NO Maximum Displacement 0.094088 0.000060 NO RMS Displacement 0.014572 0.000040 NO Predicted change in Energy=-9.329090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.890742 2.493638 -2.386267 2 6 0 4.728433 3.169139 -2.136505 3 1 0 6.950101 2.770194 -2.523068 4 1 0 4.542840 4.221254 -2.032740 5 7 0 3.708980 2.213074 -2.027461 6 1 0 2.731529 2.406090 -1.839372 7 6 0 4.237971 0.979914 -2.203948 8 1 0 3.702622 0.047426 -2.176352 9 7 0 5.553630 1.132096 -2.420727 10 6 0 6.533251 0.032606 -2.664540 11 1 0 6.003751 -0.919196 -2.587569 12 1 0 6.985410 0.182359 -3.644108 13 1 0 7.348266 0.134447 -1.946228 14 17 0 8.966729 2.120656 -2.738130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367349 0.000000 3 H 1.103377 2.290064 0.000000 4 H 2.219567 1.073386 2.853226 0.000000 5 N 2.228798 1.401869 3.325789 2.174428 0.000000 6 H 3.207395 2.158277 4.289098 2.571587 1.013925 7 C 2.248611 2.244507 3.265362 3.260144 1.353389 8 H 3.288751 3.286179 4.252035 4.259980 2.170770 9 N 1.403078 2.216140 2.154987 3.273396 2.173915 10 C 2.558698 3.657053 2.772755 4.680351 3.624475 11 H 3.420632 4.306318 3.809375 5.372738 3.923112 12 H 2.849995 4.035798 2.820438 4.987517 4.179994 13 H 2.807809 4.013613 2.727351 4.957811 4.191860 14 Cl 3.118432 4.407314 2.129540 4.947815 5.306365 6 7 8 9 10 6 H 0.000000 7 C 2.106243 0.000000 8 H 2.572912 1.075590 0.000000 9 N 3.150443 1.342055 2.159273 0.000000 10 C 4.557129 2.525441 2.872457 1.492643 0.000000 11 H 4.724909 2.621405 2.529555 2.106714 1.091889 12 H 5.128115 3.202902 3.598502 2.109184 1.089233 13 H 5.146459 3.233445 3.653935 2.107408 1.091143 14 Cl 6.306105 4.893648 5.685481 3.567525 3.207364 11 12 13 14 11 H 0.000000 12 H 1.814760 0.000000 13 H 1.824609 1.736882 0.000000 14 Cl 4.247658 2.916061 2.681708 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 0.307650 -0.742059 -0.060234 2 6 0 1.495750 -1.417947 -0.025049 3 1 0 -0.759231 -1.022671 -0.081721 4 1 0 1.698144 -2.471972 -0.040081 5 7 0 2.516336 -0.458732 0.034489 6 1 0 3.510889 -0.651637 0.075661 7 6 0 1.963149 0.776433 0.038538 8 1 0 2.493240 1.711466 0.078679 9 7 0 0.631123 0.622552 -0.017478 10 6 0 -0.377021 1.723183 -0.033010 11 1 0 0.153667 2.673047 0.058363 12 1 0 -0.953200 1.652258 -0.954647 13 1 0 -1.090190 1.545873 0.773552 14 17 0 -2.789571 -0.389457 0.026450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5239916 1.0802127 0.8770613 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 339.1529315580 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= 5.41D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000444 0.000157 0.001109 Ang= -0.14 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.662531876 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.001045588 0.000863392 0.000863803 2 6 0.000487368 -0.000442601 -0.000619031 3 1 0.000681787 -0.000221079 -0.000185585 4 1 0.000201478 -0.000008026 0.000138653 5 7 0.000081058 -0.000786291 0.000247025 6 1 0.000090632 0.000205227 -0.000134214 7 6 -0.000484073 -0.000961403 -0.000084485 8 1 0.000593137 0.001141714 0.000003831 9 7 0.000155117 0.000158945 -0.000391952 10 6 0.000464202 0.000522284 0.000465432 11 1 -0.000006644 0.000078631 0.000037133 12 1 -0.000328434 -0.000472243 -0.000450341 13 1 0.000210188 0.000317670 -0.000209263 14 17 -0.001100230 -0.000396220 0.000318994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141714 RMS 0.000504553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285013 RMS 0.000243928 Search for a local minimum. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.00D-05 DEPred=-9.33D-06 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.1955D+00 5.1629D-01 Trust test= 2.14D+00 RLast= 1.72D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00011 0.00422 0.00907 0.01025 0.01135 Eigenvalues --- 0.01190 0.01633 0.02159 0.02682 0.03592 Eigenvalues --- 0.04009 0.05784 0.06290 0.07123 0.08531 Eigenvalues --- 0.08687 0.11520 0.13734 0.16061 0.16277 Eigenvalues --- 0.22038 0.23985 0.25347 0.27632 0.30925 Eigenvalues --- 0.32265 0.33577 0.34781 0.36371 0.37137 Eigenvalues --- 0.37410 0.41668 0.46880 0.48034 0.58481 Eigenvalues --- 1.37944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.00439970D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05167783 RMS(Int)= 0.02255985 Iteration 2 RMS(Cart)= 0.01705171 RMS(Int)= 0.00281679 Iteration 3 RMS(Cart)= 0.00024801 RMS(Int)= 0.00280226 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00280226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58392 -0.00098 0.00250 0.00261 0.00499 2.58890 R2 2.08508 0.00015 -0.00075 -0.00096 -0.00053 2.08455 R3 2.65143 0.00002 -0.00156 -0.00105 -0.00262 2.64881 R4 2.02840 -0.00003 0.00003 0.00006 0.00009 2.02850 R5 2.64915 0.00013 -0.00089 -0.00028 -0.00035 2.64880 R6 4.02425 -0.00048 0.01991 0.02081 0.04166 4.06591 R7 1.91604 -0.00007 0.00032 0.00034 0.00066 1.91670 R8 2.55754 -0.00042 0.00091 0.00099 0.00253 2.56007 R9 2.03257 -0.00129 0.00380 0.00409 0.00788 2.04046 R10 2.53612 -0.00025 0.00052 0.00098 0.00107 2.53719 R11 2.82069 -0.00020 -0.00082 -0.00100 -0.00200 2.81869 R12 2.06337 -0.00006 -0.00125 -0.00135 -0.00260 2.06077 R13 2.05835 0.00008 -0.00020 -0.00023 0.00160 2.05995 R14 2.06196 -0.00019 0.00246 0.00286 0.01061 2.07257 R15 5.51056 -0.00008 0.18661 0.23342 0.41379 5.92435 R16 5.06769 -0.00066 -0.08135 -0.10660 -0.18516 4.88253 A1 2.36736 0.00027 -0.00500 -0.00557 -0.00813 2.35922 A2 1.85422 0.00003 0.00007 -0.00019 -0.00025 1.85398 A3 2.06106 -0.00029 0.00422 0.00469 0.00459 2.06565 A4 2.27689 -0.00020 0.00150 0.00151 0.00315 2.28005 A5 1.87072 0.00005 -0.00051 -0.00069 -0.00152 1.86920 A6 2.13557 0.00015 -0.00100 -0.00083 -0.00167 2.13389 A7 2.57787 -0.00008 0.00887 0.00864 0.00910 2.58697 A8 2.19648 -0.00021 0.00282 0.00266 0.00526 2.20175 A9 1.90395 0.00002 0.00033 0.00093 0.00157 1.90552 A10 2.18273 0.00020 -0.00319 -0.00364 -0.00704 2.17569 A11 2.20440 0.00000 0.00082 0.00121 0.00241 2.20681 A12 1.87645 -0.00013 -0.00030 -0.00105 -0.00212 1.87433 A13 2.20234 0.00013 -0.00052 -0.00016 -0.00029 2.20204 A14 1.91943 0.00003 0.00040 0.00099 0.00228 1.92171 A15 2.16654 0.00030 -0.00486 -0.00576 -0.01559 2.15095 A16 2.19722 -0.00034 0.00446 0.00477 0.01331 2.21052 A17 1.88843 0.00001 0.00474 0.00470 0.01308 1.90152 A18 1.89449 0.00002 -0.00101 -0.00082 -0.00489 1.88960 A19 1.89013 -0.00009 -0.00378 -0.00413 -0.01425 1.87587 A20 1.96552 -0.00019 -0.00191 -0.00294 -0.00715 1.95837 A21 1.97923 -0.00004 0.00633 0.00722 0.01389 1.99312 A22 1.84329 0.00029 -0.00489 -0.00458 -0.00235 1.84094 A23 1.66497 -0.00041 -0.06240 -0.08114 -0.14213 1.52284 A24 1.90236 -0.00004 0.08212 0.10281 0.18731 2.08967 A25 1.14910 0.00021 -0.03160 -0.03680 -0.07095 1.07815 A26 1.18593 0.00017 -0.00099 -0.00055 -0.01130 1.17463 A27 0.62558 0.00009 -0.01293 -0.01683 -0.03707 0.58851 D1 0.03883 -0.00009 0.03157 0.03767 0.06963 0.10846 D2 -3.10662 0.00003 0.02821 0.03435 0.06332 -3.04330 D3 -3.14048 -0.00003 0.00068 0.00055 0.00120 -3.13928 D4 -0.00274 0.00009 -0.00267 -0.00277 -0.00511 -0.00785 D5 2.99847 0.00004 -0.12392 -0.14928 -0.27424 2.72424 D6 -0.10207 -0.00003 -0.09025 -0.10878 -0.19943 -0.30150 D7 0.00234 -0.00008 0.00262 0.00272 0.00488 0.00723 D8 -3.13914 -0.00002 0.00099 0.00177 0.00247 -3.13667 D9 3.11405 -0.00003 -0.02199 -0.02693 -0.05020 3.06385 D10 -0.02744 0.00004 -0.02362 -0.02788 -0.05261 -0.08005 D11 3.13598 0.00000 -0.00522 -0.00513 -0.01058 3.12539 D12 0.00227 -0.00007 0.00189 0.00194 0.00375 0.00602 D13 -0.00909 0.00011 -0.00824 -0.00811 -0.01623 -0.02532 D14 3.14039 0.00004 -0.00113 -0.00104 -0.00190 3.13849 D15 0.47096 0.00005 0.10618 0.12697 0.22787 0.69883 D16 -0.21017 0.00001 0.11694 0.14206 0.26343 0.05326 D17 3.14139 0.00002 0.00028 -0.00025 0.00009 3.14148 D18 -0.00081 0.00002 -0.00026 -0.00025 -0.00071 -0.00152 D19 0.00761 -0.00005 0.00730 0.00671 0.01409 0.02170 D20 -3.13459 -0.00005 0.00677 0.00672 0.01329 -3.12130 D21 -0.00094 0.00004 -0.00146 -0.00153 -0.00258 -0.00352 D22 3.14054 -0.00003 0.00020 -0.00056 -0.00007 3.14047 D23 3.14005 0.00004 -0.00199 -0.00152 -0.00338 3.13667 D24 -0.00166 -0.00003 -0.00033 -0.00056 -0.00087 -0.00253 D25 3.09383 -0.00012 -0.01289 -0.02120 -0.03480 3.05903 D26 -1.05136 -0.00034 -0.01295 -0.02241 -0.03853 -1.08989 D27 0.94181 -0.00003 -0.02118 -0.03034 -0.05093 0.89088 D28 -0.04764 -0.00004 -0.01478 -0.02230 -0.03762 -0.08526 D29 2.09036 -0.00026 -0.01484 -0.02351 -0.04135 2.04901 D30 -2.19966 0.00005 -0.02307 -0.03144 -0.05375 -2.25341 D31 1.43866 0.00000 0.02441 0.03001 0.05178 1.49044 D32 -2.75401 -0.00010 0.02846 0.03351 0.06039 -2.69362 D33 -0.58502 -0.00006 0.03178 0.03751 0.07165 -0.51337 D34 -1.34220 0.00006 0.03461 0.04587 0.08414 -1.25806 D35 2.84482 0.00014 0.02726 0.03824 0.06880 2.91362 D36 0.68446 0.00019 0.02915 0.04065 0.07075 0.75521 D37 -1.11050 -0.00001 -0.04900 -0.05831 -0.10532 -1.21582 D38 0.37853 -0.00003 -0.00432 -0.00383 -0.00820 0.37033 D39 0.97723 0.00009 -0.05946 -0.07343 -0.13435 0.84288 D40 -0.39892 -0.00004 -0.00887 -0.01346 -0.02766 -0.42659 Item Value Threshold Converged? Maximum Force 0.001285 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.421633 0.000060 NO RMS Displacement 0.064926 0.000040 NO Predicted change in Energy=-1.748831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.884149 2.481018 -2.444882 2 6 0 4.732448 3.167662 -2.163856 3 1 0 6.945704 2.752609 -2.572007 4 1 0 4.551751 4.221777 -2.071930 5 7 0 3.713809 2.217507 -2.007962 6 1 0 2.744500 2.411294 -1.780720 7 6 0 4.231320 0.977641 -2.181770 8 1 0 3.692577 0.043736 -2.122914 9 7 0 5.540287 1.122159 -2.443207 10 6 0 6.522284 0.029949 -2.703180 11 1 0 6.027671 -0.931757 -2.562838 12 1 0 6.907922 0.151046 -3.715551 13 1 0 7.381076 0.194621 -2.041183 14 17 0 9.008758 2.144435 -2.515012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369989 0.000000 3 H 1.103096 2.288528 0.000000 4 H 2.223650 1.073434 2.852989 0.000000 5 N 2.229510 1.401686 3.324098 2.173324 0.000000 6 H 3.209886 2.161209 4.288677 2.574647 1.014274 7 C 2.249715 2.246695 3.266600 3.261772 1.354729 8 H 3.293478 3.292707 4.257055 4.265772 2.176912 9 N 1.401692 2.216917 2.156421 3.274550 2.173763 10 C 2.545913 3.652345 2.758508 4.674708 3.627157 11 H 3.417828 4.317641 3.797028 5.383144 3.947113 12 H 2.844553 4.029939 2.842050 4.982357 4.169949 13 H 2.762494 3.983623 2.648514 4.921790 4.188319 14 Cl 3.143467 4.411024 2.151585 4.937265 5.319674 6 7 8 9 10 6 H 0.000000 7 C 2.104004 0.000000 8 H 2.573185 1.079763 0.000000 9 N 3.149156 1.342621 2.163242 0.000000 10 C 4.559977 2.533477 2.888622 1.491585 0.000000 11 H 4.750464 2.649130 2.568615 2.114338 1.090512 12 H 5.117262 3.193735 3.589770 2.105313 1.090081 13 H 5.145806 3.248669 3.692488 2.100109 1.096759 14 Cl 6.312791 4.929136 5.729613 3.616697 3.269405 11 12 13 14 11 H 0.000000 12 H 1.809986 0.000000 13 H 1.836452 1.740484 0.000000 14 Cl 4.283938 3.135029 2.583726 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 0.304814 -0.716066 -0.172155 2 6 0 1.472844 -1.425296 -0.074326 3 1 0 -0.765413 -0.975961 -0.234531 4 1 0 1.654777 -2.482251 -0.119131 5 7 0 2.506870 -0.494692 0.097398 6 1 0 3.491358 -0.708927 0.214180 7 6 0 1.983286 0.754681 0.112183 8 1 0 2.530613 1.678129 0.228654 9 7 0 0.655460 0.635248 -0.046698 10 6 0 -0.339283 1.745742 -0.092701 11 1 0 0.171481 2.687361 0.111480 12 1 0 -0.813912 1.738847 -1.074003 13 1 0 -1.136918 1.503251 0.619940 14 17 0 -2.811662 -0.386982 0.074147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4357755 1.0693704 0.8698197 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 338.1233940106 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= 5.48D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002746 0.000779 0.004468 Ang= -0.61 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) = -722.662639095 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.002682154 0.002746303 0.002763118 2 6 0.001388289 -0.001624468 -0.001730707 3 1 0.001046208 -0.000180965 -0.000227308 4 1 0.000552269 -0.000035039 0.000358629 5 7 -0.000088509 -0.002504950 0.000695682 6 1 0.000433778 0.000913901 -0.000446624 7 6 -0.000922342 -0.002650291 -0.000115607 8 1 0.001966299 0.003833470 -0.000108724 9 7 -0.000177442 -0.000182594 -0.001500231 10 6 0.003050689 0.002392219 0.001167614 11 1 -0.000298702 0.000024932 0.000576501 12 1 -0.001070232 -0.001551052 -0.000643618 13 1 -0.000438948 -0.000250738 -0.001171547 14 17 -0.002759204 -0.000930729 0.000382821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833470 RMS 0.001537991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004302622 RMS 0.000778368 Search for a local minimum. Step number 22 out of a maximum of 93 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 21 22 DE= -1.07D-04 DEPred=-1.75D-05 R= 6.13D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 1.1955D+00 2.3072D+00 Trust test= 6.13D+00 RLast= 7.69D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00004 0.00447 0.00896 0.01003 0.01142 Eigenvalues --- 0.01235 0.01617 0.02171 0.03444 0.03839 Eigenvalues --- 0.04224 0.05776 0.06547 0.07134 0.08320 Eigenvalues --- 0.08773 0.11510 0.13323 0.16076 0.16271 Eigenvalues --- 0.21550 0.23936 0.25717 0.27749 0.31007 Eigenvalues --- 0.32032 0.34467 0.36307 0.37113 0.37273 Eigenvalues --- 0.40486 0.41721 0.46869 0.48035 0.59585 Eigenvalues --- 5.47649 Eigenvalue 1 is 3.74D-05 Eigenvector: R15 D5 D16 D15 D6 1 -0.53084 0.35185 -0.34353 -0.28509 0.25260 A24 R16 A23 D39 D37 1 -0.25202 0.24353 0.18383 0.18017 0.13430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.01916550D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35955 1.64045 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06214998 RMS(Int)= 0.05388626 Iteration 2 RMS(Cart)= 0.03553911 RMS(Int)= 0.01451974 Iteration 3 RMS(Cart)= 0.00799665 RMS(Int)= 0.00963801 Iteration 4 RMS(Cart)= 0.00006880 RMS(Int)= 0.00963783 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00963783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 -0.00307 0.00429 0.00337 0.00711 2.59601 R2 2.08455 -0.00008 -0.00094 0.00088 0.00241 2.08696 R3 2.64881 0.00033 -0.00250 -0.00156 -0.00462 2.64420 R4 2.02850 -0.00010 0.00007 0.00010 0.00017 2.02867 R5 2.64880 -0.00002 -0.00101 0.00082 0.00246 2.65126 R6 4.06591 -0.00098 0.03488 0.02363 0.06059 4.12650 R7 1.91670 -0.00034 0.00056 0.00053 0.00109 1.91779 R8 2.56007 -0.00124 0.00182 0.00208 0.00610 2.56617 R9 2.04046 -0.00430 0.00663 0.00581 0.01244 2.05290 R10 2.53719 -0.00109 0.00091 0.00066 0.00026 2.53744 R11 2.81869 -0.00028 -0.00154 -0.00208 -0.00336 2.81532 R12 2.06077 0.00019 -0.00218 -0.00219 -0.00437 2.05640 R13 2.05995 -0.00018 0.00038 0.00251 0.01223 2.07218 R14 2.07257 -0.00178 0.00628 0.01066 0.04009 2.11266 R15 5.92435 -0.00036 0.33539 0.26990 0.58076 6.50511 R16 4.88253 -0.00137 -0.14792 -0.13640 -0.26906 4.61347 A1 2.35922 0.00061 -0.00792 -0.00253 -0.00118 2.35804 A2 1.85398 0.00018 -0.00002 -0.00053 -0.00040 1.85358 A3 2.06565 -0.00077 0.00587 -0.00061 -0.01069 2.05496 A4 2.28005 -0.00058 0.00263 0.00234 0.00561 2.28566 A5 1.86920 0.00024 -0.00105 -0.00140 -0.00380 1.86540 A6 2.13389 0.00035 -0.00160 -0.00096 -0.00190 2.13200 A7 2.58697 -0.00051 0.01214 0.00378 -0.00742 2.57955 A8 2.20175 -0.00088 0.00471 0.00358 0.00761 2.20935 A9 1.90552 -0.00010 0.00090 0.00174 0.00361 1.90914 A10 2.17569 0.00099 -0.00572 -0.00551 -0.01189 2.16380 A11 2.20681 -0.00022 0.00169 0.00225 0.00513 2.21194 A12 1.87433 -0.00004 -0.00106 -0.00258 -0.00603 1.86830 A13 2.20204 0.00026 -0.00063 0.00032 0.00089 2.20293 A14 1.92171 -0.00027 0.00122 0.00274 0.00652 1.92823 A15 2.15095 0.00095 -0.01046 -0.01474 -0.04076 2.11019 A16 2.21052 -0.00068 0.00925 0.01199 0.03421 2.24474 A17 1.90152 -0.00011 0.00944 0.01169 0.03220 1.93372 A18 1.88960 0.00009 -0.00277 -0.00551 -0.01523 1.87437 A19 1.87587 -0.00019 -0.00891 -0.01319 -0.04676 1.82912 A20 1.95837 -0.00040 -0.00448 -0.00559 -0.01836 1.94001 A21 1.99312 -0.00032 0.01132 0.01097 0.02297 2.01609 A22 1.84094 0.00097 -0.00574 0.00004 0.02107 1.86202 A23 1.52284 -0.00117 -0.11350 -0.09590 -0.20644 1.31640 A24 2.08967 -0.00007 0.14947 0.13269 0.28811 2.37778 A25 1.07815 0.00076 -0.05711 -0.04809 -0.11108 0.96707 A26 1.17463 0.00061 -0.00506 -0.01452 -0.05508 1.11955 A27 0.58851 -0.00003 -0.02626 -0.02954 -0.07664 0.51187 D1 0.10846 -0.00025 0.05660 0.04430 0.10215 0.21061 D2 -3.04330 0.00007 0.05098 0.04183 0.09473 -2.94857 D3 -3.13928 -0.00007 0.00111 -0.00059 0.00014 -3.13914 D4 -0.00785 0.00025 -0.00451 -0.00305 -0.00729 -0.01514 D5 2.72424 0.00021 -0.22252 -0.17297 -0.39581 2.32843 D6 -0.30150 -0.00004 -0.16196 -0.12397 -0.28552 -0.58702 D7 0.00723 -0.00027 0.00437 0.00298 0.00681 0.01404 D8 -3.13667 0.00001 0.00187 -0.00136 0.00120 -3.13547 D9 3.06385 -0.00004 -0.04004 -0.03309 -0.07377 2.99008 D10 -0.08005 0.00024 -0.04253 -0.03742 -0.07938 -0.15943 D11 3.12539 0.00002 -0.00903 -0.00708 -0.01662 3.10877 D12 0.00602 -0.00015 0.00323 0.00218 0.00555 0.01157 D13 -0.02532 0.00030 -0.01408 -0.00927 -0.02319 -0.04851 D14 3.13849 0.00013 -0.00181 0.00000 -0.00102 3.13747 D15 0.69883 -0.00009 0.18811 0.14151 0.31306 1.01188 D16 0.05326 0.00014 0.21166 0.17099 0.39002 0.44328 D17 3.14148 0.00001 0.00031 0.00015 0.00029 -3.14142 D18 -0.00152 -0.00002 -0.00051 -0.00034 -0.00137 -0.00289 D19 0.02170 -0.00013 0.01237 0.00911 0.02145 0.04315 D20 -3.12130 -0.00016 0.01154 0.00862 0.01980 -3.10150 D21 -0.00352 0.00018 -0.00238 -0.00163 -0.00338 -0.00690 D22 3.14047 -0.00011 0.00018 0.00293 0.00291 -3.13980 D23 3.13667 0.00015 -0.00320 -0.00212 -0.00501 3.13165 D24 -0.00253 -0.00014 -0.00064 0.00244 0.00128 -0.00125 D25 3.05903 -0.00058 -0.02541 -0.02817 -0.05634 3.00269 D26 -1.08989 -0.00108 -0.02681 -0.03127 -0.06887 -1.15876 D27 0.89088 0.00000 -0.03949 -0.04045 -0.07388 0.81699 D28 -0.08526 -0.00025 -0.02831 -0.03326 -0.06313 -0.14839 D29 2.04901 -0.00075 -0.02971 -0.03637 -0.07567 1.97334 D30 -2.25341 0.00033 -0.04240 -0.04555 -0.08068 -2.33409 D31 1.49044 -0.00008 0.04303 0.03522 0.06935 1.55979 D32 -2.69362 -0.00040 0.05018 0.04264 0.08802 -2.60560 D33 -0.51337 -0.00038 0.05754 0.05286 0.11974 -0.39363 D34 -1.25806 0.00026 0.06487 0.06021 0.13185 -1.12621 D35 2.91362 0.00074 0.05199 0.04781 0.11045 3.02407 D36 0.75521 0.00074 0.05459 0.04792 0.10306 0.85827 D37 -1.21582 -0.00007 -0.08687 -0.06800 -0.15084 -1.36666 D38 0.37033 -0.00005 -0.00727 -0.00638 -0.01970 0.35063 D39 0.84288 0.00025 -0.10777 -0.08967 -0.20240 0.64049 D40 -0.42659 -0.00025 -0.01881 -0.02310 -0.06430 -0.49089 Item Value Threshold Converged? Maximum Force 0.004303 0.000015 NO RMS Force 0.000778 0.000010 NO Maximum Displacement 0.610575 0.000060 NO RMS Displacement 0.096605 0.000040 NO Predicted change in Energy=-1.276227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.875812 2.452568 -2.526942 2 6 0 4.745457 3.163552 -2.204466 3 1 0 6.947416 2.695189 -2.638451 4 1 0 4.576684 4.221100 -2.129905 5 7 0 3.724873 2.227011 -1.981584 6 1 0 2.770990 2.427568 -1.699091 7 6 0 4.219358 0.973297 -2.148112 8 1 0 3.672998 0.040156 -2.043754 9 7 0 5.516259 1.101438 -2.471568 10 6 0 6.512374 0.032061 -2.760891 11 1 0 6.101137 -0.950033 -2.536058 12 1 0 6.783473 0.114517 -3.820199 13 1 0 7.419288 0.320205 -2.174083 14 17 0 9.018138 2.165068 -2.191910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373750 0.000000 3 H 1.104371 2.292669 0.000000 4 H 2.230039 1.073524 2.864855 0.000000 5 N 2.230432 1.402989 3.321965 2.173471 0.000000 6 H 3.213391 2.166932 4.289120 2.581257 1.014849 7 C 2.252908 2.253258 3.263073 3.267452 1.357956 8 H 3.302362 3.306297 4.257309 4.278360 2.188353 9 N 1.399249 2.217610 2.148512 3.275947 2.171650 10 C 2.513722 3.638384 2.701204 4.657584 3.632531 11 H 3.410066 4.343892 3.743570 5.406435 4.005955 12 H 2.821852 4.007582 2.843111 4.958935 4.147067 13 H 2.655900 3.903193 2.465533 4.826939 4.161931 14 Cl 3.173188 4.387816 2.183648 4.894653 5.297804 6 7 8 9 10 6 H 0.000000 7 C 2.101022 0.000000 8 H 2.575295 1.086348 0.000000 9 N 3.145130 1.342757 2.169552 0.000000 10 C 4.567694 2.553301 2.928551 1.489805 0.000000 11 H 4.816490 2.718601 2.668089 2.134191 1.088198 12 H 5.094048 3.179318 3.582784 2.097295 1.096552 13 H 5.125746 3.266000 3.759003 2.078543 1.117973 14 Cl 6.272052 4.944747 5.753931 3.670514 3.339508 11 12 13 14 11 H 0.000000 12 H 1.802183 0.000000 13 H 1.866026 1.776589 0.000000 14 Cl 4.281494 3.442356 2.441344 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 0.305933 -0.662024 -0.329356 2 6 0 1.432118 -1.428667 -0.152848 3 1 0 -0.772313 -0.870757 -0.445335 4 1 0 1.584557 -2.487204 -0.246201 5 7 0 2.474346 -0.550771 0.180973 6 1 0 3.431884 -0.804669 0.401371 7 6 0 1.997272 0.719926 0.223074 8 1 0 2.562269 1.618806 0.453173 9 7 0 0.690115 0.659787 -0.078122 10 6 0 -0.294821 1.773706 -0.170888 11 1 0 0.139211 2.704186 0.189664 12 1 0 -0.595720 1.858527 -1.221931 13 1 0 -1.190448 1.410555 0.391106 14 17 0 -2.820805 -0.388835 0.137547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2703038 1.0654693 0.8704436 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 337.2565794253 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006716 0.001360 0.005543 Ang= -1.01 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) = -722.662120214 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0055 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 -0.003753940 0.004980842 0.006103304 2 6 0.001924767 -0.004034520 -0.003216666 3 1 -0.000205179 0.001850007 -0.000180829 4 1 0.000947249 -0.000128470 0.000677616 5 7 -0.000282939 -0.004816479 0.001424454 6 1 0.000995246 0.002089896 -0.001035629 7 6 -0.001408534 -0.004049984 -0.000081073 8 1 0.004055692 0.008000403 -0.000547772 9 7 -0.001723495 -0.001931254 -0.003469700 10 6 0.010181458 0.007636259 0.001263258 11 1 -0.001160812 0.000243133 0.002956969 12 1 -0.000666972 -0.002627157 0.003093761 13 1 -0.004516704 -0.005745013 -0.006768708 14 17 -0.004385837 -0.001467663 -0.000218982 ------------------------------------------------------------------- Cartesian Forces: Max 0.010181458 RMS 0.003691281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008964371 RMS 0.001887503 Search for a local minimum. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 DE= 5.19D-04 DEPred=-1.28D-04 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.12D+00 DXMaxT set to 5.98D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00550 0.00864 0.00994 0.01154 Eigenvalues --- 0.01333 0.01616 0.02168 0.02904 0.03888 Eigenvalues --- 0.03968 0.05727 0.06119 0.06897 0.08018 Eigenvalues --- 0.08828 0.11693 0.13117 0.16073 0.16258 Eigenvalues --- 0.21268 0.23798 0.25443 0.27601 0.30613 Eigenvalues --- 0.31876 0.34575 0.36297 0.36723 0.37135 Eigenvalues --- 0.38763 0.41630 0.46826 0.48027 0.59590 Eigenvalues --- 4.73478 RFO step: Lambda=-3.21365809D-05 EMin= 1.35442118D-03 Quartic linear search produced a step of -0.77260. Iteration 1 RMS(Cart)= 0.05971787 RMS(Int)= 0.02931627 Iteration 2 RMS(Cart)= 0.01987992 RMS(Int)= 0.00198249 Iteration 3 RMS(Cart)= 0.00087510 RMS(Int)= 0.00148128 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00148128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59601 -0.00586 -0.00549 0.00024 -0.00519 2.59082 R2 2.08696 -0.00094 -0.00186 0.00008 -0.00229 2.08467 R3 2.64420 0.00127 0.00357 0.00007 0.00360 2.64780 R4 2.02867 -0.00023 -0.00013 0.00003 -0.00010 2.02857 R5 2.65126 -0.00117 -0.00190 -0.00005 -0.00232 2.64894 R6 4.12650 -0.00064 -0.04681 -0.00149 -0.04869 4.07780 R7 1.91779 -0.00081 -0.00084 0.00012 -0.00072 1.91707 R8 2.56617 -0.00271 -0.00471 -0.00019 -0.00519 2.56097 R9 2.05290 -0.00896 -0.00961 0.00058 -0.00903 2.04387 R10 2.53744 -0.00223 -0.00020 -0.00006 -0.00007 2.53737 R11 2.81532 0.00043 0.00260 -0.00010 0.00250 2.81782 R12 2.05640 0.00083 0.00338 -0.00044 0.00294 2.05934 R13 2.07218 -0.00279 -0.00945 -0.00114 -0.01114 2.06104 R14 2.11266 -0.00845 -0.03097 -0.00183 -0.03616 2.07651 R15 6.50511 -0.00266 -0.44870 0.01049 -0.43447 6.07064 R16 4.61347 -0.00009 0.20788 -0.00719 0.19845 4.81192 A1 2.35804 0.00106 0.00091 0.00089 0.00067 2.35871 A2 1.85358 0.00037 0.00031 -0.00013 0.00021 1.85379 A3 2.05496 -0.00132 0.00826 -0.00100 0.00916 2.06412 A4 2.28566 -0.00112 -0.00433 0.00027 -0.00413 2.28152 A5 1.86540 0.00078 0.00294 -0.00015 0.00294 1.86834 A6 2.13200 0.00034 0.00147 -0.00013 0.00126 2.13325 A7 2.57955 -0.00192 0.00573 0.00083 0.00990 2.58945 A8 2.20935 -0.00196 -0.00588 0.00008 -0.00570 2.20366 A9 1.90914 -0.00041 -0.00279 0.00028 -0.00266 1.90648 A10 2.16380 0.00238 0.00919 -0.00039 0.00889 2.17269 A11 2.21194 -0.00096 -0.00397 0.00009 -0.00404 2.20790 A12 1.86830 0.00070 0.00466 -0.00018 0.00481 1.87311 A13 2.20293 0.00027 -0.00069 0.00009 -0.00076 2.20217 A14 1.92823 -0.00143 -0.00504 0.00018 -0.00522 1.92300 A15 2.11019 0.00186 0.03149 -0.00193 0.03169 2.14188 A16 2.24474 -0.00042 -0.02643 0.00176 -0.02644 2.21829 A17 1.93372 -0.00104 -0.02488 -0.00013 -0.02670 1.90702 A18 1.87437 0.00084 0.01177 0.00042 0.01287 1.88724 A19 1.82912 -0.00021 0.03612 0.00125 0.04154 1.87066 A20 1.94001 -0.00011 0.01418 0.00147 0.01716 1.95717 A21 2.01609 -0.00100 -0.01775 0.00031 -0.01799 1.99810 A22 1.86202 0.00173 -0.01628 -0.00341 -0.02358 1.83844 A23 1.31640 -0.00198 0.15950 -0.00412 0.15519 1.47159 A24 2.37778 0.00054 -0.22259 0.00929 -0.21473 2.16304 A25 0.96707 0.00200 0.08582 -0.00260 0.08380 1.05087 A26 1.11955 0.00127 0.04256 -0.00213 0.04567 1.16522 A27 0.51187 -0.00113 0.05921 -0.00381 0.05821 0.57008 D1 0.21061 -0.00057 -0.07892 0.00178 -0.07741 0.13321 D2 -2.94857 -0.00008 -0.07319 0.00142 -0.07219 -3.02076 D3 -3.13914 -0.00010 -0.00011 0.00015 0.00012 -3.13902 D4 -0.01514 0.00040 0.00563 -0.00021 0.00533 -0.00980 D5 2.32843 0.00084 0.30580 -0.01036 0.29555 2.62398 D6 -0.58702 0.00014 0.22059 -0.00870 0.21191 -0.37511 D7 0.01404 -0.00050 -0.00527 0.00024 -0.00489 0.00915 D8 -3.13547 0.00029 -0.00093 0.00083 -0.00010 -3.13557 D9 2.99008 0.00017 0.05699 -0.00081 0.05616 3.04624 D10 -0.15943 0.00096 0.06133 -0.00022 0.06095 -0.09848 D11 3.10877 0.00013 0.01284 -0.00068 0.01226 3.12103 D12 0.01157 -0.00018 -0.00429 0.00012 -0.00417 0.00740 D13 -0.04851 0.00056 0.01792 -0.00100 0.01686 -0.03165 D14 3.13747 0.00024 0.00079 -0.00020 0.00043 3.13790 D15 1.01188 -0.00122 -0.24187 0.00826 -0.23175 0.78013 D16 0.44328 0.00047 -0.30133 0.01229 -0.28999 0.15329 D17 -3.14142 -0.00011 -0.00022 -0.00027 -0.00048 3.14129 D18 -0.00289 -0.00010 0.00106 0.00002 0.00118 -0.00171 D19 0.04315 -0.00029 -0.01658 0.00049 -0.01611 0.02705 D20 -3.10150 -0.00028 -0.01530 0.00078 -0.01445 -3.11595 D21 -0.00690 0.00039 0.00261 -0.00016 0.00230 -0.00460 D22 -3.13980 -0.00049 -0.00225 -0.00079 -0.00309 3.14029 D23 3.13165 0.00039 0.00387 0.00013 0.00394 3.13560 D24 -0.00125 -0.00048 -0.00099 -0.00050 -0.00145 -0.00270 D25 3.00269 -0.00190 0.04353 -0.00474 0.03909 3.04179 D26 -1.15876 -0.00213 0.05321 -0.00274 0.05205 -1.10671 D27 0.81699 0.00008 0.05708 -0.00585 0.05046 0.86745 D28 -0.14839 -0.00096 0.04878 -0.00404 0.04490 -0.10348 D29 1.97334 -0.00119 0.05846 -0.00204 0.05786 2.03120 D30 -2.33409 0.00102 0.06233 -0.00515 0.05627 -2.27782 D31 1.55979 -0.00003 -0.05358 0.00175 -0.05115 1.50865 D32 -2.60560 -0.00084 -0.06800 0.00275 -0.06528 -2.67088 D33 -0.39363 -0.00096 -0.09251 0.00171 -0.09326 -0.48690 D34 -1.12621 0.00071 -0.10186 0.00931 -0.09424 -1.22045 D35 3.02407 0.00280 -0.08533 0.00837 -0.07926 2.94481 D36 0.85827 0.00228 -0.07962 0.00890 -0.07168 0.78659 D37 -1.36666 -0.00021 0.11654 -0.00219 0.11437 -1.25229 D38 0.35063 -0.00007 0.01522 0.00160 0.01849 0.36912 D39 0.64049 0.00023 0.15637 -0.00993 0.14792 0.78841 D40 -0.49089 -0.00135 0.04968 -0.00712 0.04695 -0.44393 Item Value Threshold Converged? Maximum Force 0.008964 0.000015 NO RMS Force 0.001888 0.000010 NO Maximum Displacement 0.455550 0.000060 NO RMS Displacement 0.072745 0.000040 NO Predicted change in Energy=-3.267877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.882181 2.474650 -2.464413 2 6 0 4.735331 3.166863 -2.172476 3 1 0 6.945846 2.739999 -2.587586 4 1 0 4.557421 4.221771 -2.083836 5 7 0 3.716017 2.219921 -2.001499 6 1 0 2.750124 2.414977 -1.760353 7 6 0 4.227634 0.977039 -2.174942 8 1 0 3.686514 0.043117 -2.105897 9 7 0 5.534129 1.117477 -2.451070 10 6 0 6.519037 0.030126 -2.717692 11 1 0 6.041828 -0.935606 -2.552778 12 1 0 6.878625 0.141409 -3.741334 13 1 0 7.393489 0.220750 -2.080161 14 17 0 9.016080 2.151206 -2.432976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371003 0.000000 3 H 1.103162 2.289302 0.000000 4 H 2.225368 1.073472 2.855519 0.000000 5 N 2.229673 1.401761 3.323519 2.173049 0.000000 6 H 3.210770 2.162459 4.288827 2.575941 1.014469 7 C 2.250368 2.247908 3.266034 3.262721 1.355209 8 H 3.295730 3.295791 4.257751 4.268502 2.179505 9 N 1.401155 2.217132 2.155031 3.274975 2.173254 10 C 2.538785 3.649381 2.746362 4.671145 3.628368 11 H 3.415134 4.322246 3.785305 5.387199 3.958619 12 H 2.840324 4.025964 2.843997 4.978417 4.165253 13 H 2.740760 3.969118 2.608539 4.904229 4.186487 14 Cl 3.150703 4.407293 2.157881 4.928365 5.318042 6 7 8 9 10 6 H 0.000000 7 C 2.102995 0.000000 8 H 2.573313 1.081568 0.000000 9 N 3.148219 1.342720 2.164966 0.000000 10 C 4.561657 2.538059 2.897870 1.491128 0.000000 11 H 4.763366 2.663132 2.589422 2.117369 1.089754 12 H 5.112525 3.190550 3.588020 2.103606 1.090656 13 H 5.145653 3.256315 3.711318 2.097358 1.098840 14 Cl 6.307472 4.937050 5.740671 3.632204 3.288658 11 12 13 14 11 H 0.000000 12 H 1.809104 0.000000 13 H 1.840520 1.740940 0.000000 14 Cl 4.288233 3.212444 2.546359 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 0.304120 -0.703943 -0.211401 2 6 0 1.462874 -1.427011 -0.092613 3 1 0 -0.768075 -0.951977 -0.287835 4 1 0 1.637163 -2.484760 -0.148571 5 7 0 2.500543 -0.508589 0.118759 6 1 0 3.479652 -0.732044 0.262145 7 6 0 1.988971 0.746198 0.138631 8 1 0 2.542179 1.664342 0.282724 9 7 0 0.664571 0.641088 -0.055827 10 6 0 -0.327230 1.753101 -0.112574 11 1 0 0.169532 2.690908 0.135032 12 1 0 -0.761631 1.769720 -1.112849 13 1 0 -1.154478 1.484803 0.559087 14 17 0 -2.816032 -0.386974 0.090440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989665 1.0673300 0.8688971 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 337.8673485398 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= 5.51D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001378 0.000310 0.001503 Ang= -0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005334 -0.001058 -0.004039 Ang= 0.78 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) = -722.662676834 A.U. after 10 cycles NFock= 10 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 -0.003276580 0.003297458 0.003521740 2 6 0.001707248 -0.002100721 -0.002154576 3 1 0.000981765 0.000236816 -0.000183775 4 1 0.000678139 -0.000064698 0.000433465 5 7 -0.000319964 -0.003016734 0.000910629 6 1 0.000612418 0.001197878 -0.000603091 7 6 -0.001041651 -0.003459508 -0.000091789 8 1 0.002558585 0.004974106 -0.000191615 9 7 0.000005431 -0.000325373 -0.001874737 10 6 0.003778580 0.003053637 0.000889106 11 1 -0.000418658 -0.000137952 0.000793464 12 1 -0.001487264 -0.002037436 -0.000689133 13 1 -0.000639457 -0.000519157 -0.001050361 14 17 -0.003138592 -0.001098316 0.000290674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974106 RMS 0.001907869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005587295 RMS 0.000993375 Search for a local minimum. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 24 DE= -3.77D-05 DEPred=-3.27D-04 R= 1.15D-01 Trust test= 1.15D-01 RLast= 2.86D-01 DXMaxT set to 5.98D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00470 0.00883 0.00999 0.01150 Eigenvalues --- 0.01256 0.01626 0.02176 0.03357 0.03871 Eigenvalues --- 0.04282 0.05774 0.06522 0.07289 0.08309 Eigenvalues --- 0.08719 0.11780 0.13082 0.16081 0.16285 Eigenvalues --- 0.21404 0.23912 0.25673 0.27711 0.30849 Eigenvalues --- 0.31974 0.34416 0.36272 0.36903 0.37135 Eigenvalues --- 0.38822 0.41665 0.46869 0.48050 0.59711 Eigenvalues --- 4.64636 RFO step: Lambda=-3.26991667D-05 EMin= 2.45442730D-04 Quartic linear search produced a step of 0.48538. Iteration 1 RMS(Cart)= 0.01969128 RMS(Int)= 0.00082532 Iteration 2 RMS(Cart)= 0.00048823 RMS(Int)= 0.00050013 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00050013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59082 -0.00385 0.00093 0.00082 0.00172 2.59254 R2 2.08467 -0.00020 0.00006 0.00009 0.00027 2.08495 R3 2.64780 0.00051 -0.00049 -0.00061 -0.00111 2.64669 R4 2.02857 -0.00014 0.00003 -0.00007 -0.00004 2.02853 R5 2.64894 -0.00014 0.00007 -0.00024 -0.00005 2.64890 R6 4.07780 -0.00104 0.00578 0.01233 0.01819 4.09599 R7 1.91707 -0.00050 0.00018 0.00007 0.00024 1.91731 R8 2.56097 -0.00143 0.00044 0.00066 0.00120 2.56218 R9 2.04387 -0.00559 0.00166 0.00077 0.00242 2.04629 R10 2.53737 -0.00139 0.00009 0.00080 0.00083 2.53820 R11 2.81782 -0.00036 -0.00042 -0.00068 -0.00107 2.81675 R12 2.05934 0.00043 -0.00070 -0.00040 -0.00110 2.05824 R13 2.06104 -0.00029 0.00053 0.00075 0.00159 2.06263 R14 2.07651 -0.00212 0.00191 0.00330 0.00635 2.08285 R15 6.07064 -0.00029 0.07101 0.05015 0.11996 6.19060 R16 4.81192 -0.00152 -0.03427 -0.03139 -0.06494 4.74698 A1 2.35871 0.00067 -0.00025 -0.00272 -0.00250 2.35621 A2 1.85379 0.00028 -0.00009 0.00011 0.00002 1.85381 A3 2.06412 -0.00091 -0.00074 0.00179 0.00031 2.06444 A4 2.28152 -0.00073 0.00072 0.00011 0.00086 2.28238 A5 1.86834 0.00034 -0.00042 -0.00003 -0.00051 1.86783 A6 2.13325 0.00039 -0.00031 -0.00008 -0.00036 2.13289 A7 2.58945 -0.00090 0.00121 -0.00742 -0.00723 2.58222 A8 2.20366 -0.00113 0.00093 0.00166 0.00255 2.20621 A9 1.90648 -0.00020 0.00046 0.00006 0.00058 1.90706 A10 2.17269 0.00134 -0.00146 -0.00173 -0.00321 2.16947 A11 2.20790 -0.00035 0.00053 0.00038 0.00097 2.20887 A12 1.87311 0.00007 -0.00059 -0.00025 -0.00096 1.87215 A13 2.20217 0.00028 0.00006 -0.00012 -0.00001 2.20217 A14 1.92300 -0.00048 0.00063 0.00010 0.00085 1.92385 A15 2.14188 0.00140 -0.00440 0.00010 -0.00503 2.13685 A16 2.21829 -0.00092 0.00377 -0.00020 0.00418 2.22247 A17 1.90702 -0.00006 0.00267 0.00231 0.00552 1.91254 A18 1.88724 0.00016 -0.00115 0.00000 -0.00135 1.88589 A19 1.87066 -0.00043 -0.00253 -0.00547 -0.00945 1.86121 A20 1.95717 -0.00051 -0.00058 -0.00087 -0.00193 1.95524 A21 1.99810 -0.00043 0.00242 0.00247 0.00501 2.00311 A22 1.83844 0.00133 -0.00121 0.00118 0.00134 1.83978 A23 1.47159 -0.00148 -0.02488 -0.01971 -0.04453 1.42706 A24 2.16304 -0.00016 0.03561 0.02673 0.06288 2.22592 A25 1.05087 0.00107 -0.01324 -0.00583 -0.01935 1.03152 A26 1.16522 0.00089 -0.00457 -0.00098 -0.00732 1.15790 A27 0.57008 -0.00004 -0.00895 -0.00604 -0.01604 0.55404 D1 0.13321 -0.00034 0.01201 0.00699 0.01900 0.15221 D2 -3.02076 0.00003 0.01094 0.00679 0.01773 -3.00303 D3 -3.13902 -0.00007 0.00013 -0.00093 -0.00081 -3.13983 D4 -0.00980 0.00030 -0.00095 -0.00112 -0.00208 -0.01188 D5 2.62398 0.00031 -0.04866 -0.02829 -0.07689 2.54709 D6 -0.37511 -0.00006 -0.03573 -0.01952 -0.05523 -0.43034 D7 0.00915 -0.00033 0.00093 0.00167 0.00261 0.01177 D8 -3.13557 0.00002 0.00054 -0.00027 0.00034 -3.13523 D9 3.04624 0.00000 -0.00855 -0.00504 -0.01351 3.03272 D10 -0.09848 0.00036 -0.00895 -0.00698 -0.01579 -0.11427 D11 3.12103 0.00005 -0.00212 -0.00002 -0.00215 3.11888 D12 0.00740 -0.00016 0.00067 0.00023 0.00091 0.00831 D13 -0.03165 0.00037 -0.00307 -0.00020 -0.00328 -0.03493 D14 3.13790 0.00015 -0.00028 0.00006 -0.00022 3.13769 D15 0.78013 -0.00023 0.03946 0.02161 0.06027 0.84040 D16 0.15329 0.00010 0.04855 0.02854 0.07741 0.23070 D17 3.14129 0.00000 -0.00009 0.00009 -0.00001 3.14127 D18 -0.00171 -0.00004 -0.00009 0.00080 0.00070 -0.00101 D19 0.02705 -0.00016 0.00260 0.00028 0.00286 0.02990 D20 -3.11595 -0.00020 0.00260 0.00098 0.00357 -3.11238 D21 -0.00460 0.00024 -0.00052 -0.00153 -0.00206 -0.00665 D22 3.14029 -0.00015 -0.00009 0.00052 0.00038 3.14067 D23 3.13560 0.00020 -0.00052 -0.00083 -0.00134 3.13425 D24 -0.00270 -0.00019 -0.00008 0.00121 0.00110 -0.00160 D25 3.04179 -0.00075 -0.00837 -0.00710 -0.01554 3.02625 D26 -1.10671 -0.00131 -0.00817 -0.00676 -0.01537 -1.12208 D27 0.86745 0.00009 -0.01137 -0.00806 -0.01903 0.84842 D28 -0.10348 -0.00033 -0.00885 -0.00938 -0.01824 -0.12172 D29 2.03120 -0.00088 -0.00864 -0.00904 -0.01807 2.01313 D30 -2.27782 0.00052 -0.01185 -0.01034 -0.02173 -2.29955 D31 1.50865 -0.00025 0.00884 0.00562 0.01423 1.52288 D32 -2.67088 -0.00053 0.01104 0.00795 0.01901 -2.65187 D33 -0.48690 -0.00047 0.01285 0.01130 0.02499 -0.46191 D34 -1.22045 0.00029 0.01826 0.01137 0.03009 -1.19036 D35 2.94481 0.00096 0.01514 0.01080 0.02671 2.97152 D36 0.78659 0.00090 0.01523 0.00948 0.02498 0.81157 D37 -1.25229 -0.00013 -0.01770 -0.01288 -0.03061 -1.28291 D38 0.36912 -0.00004 -0.00059 -0.00161 -0.00267 0.36645 D39 0.78841 0.00039 -0.02644 -0.01496 -0.04195 0.74646 D40 -0.44393 -0.00024 -0.00842 -0.00506 -0.01484 -0.45877 Item Value Threshold Converged? Maximum Force 0.005587 0.000015 NO RMS Force 0.000993 0.000010 NO Maximum Displacement 0.125257 0.000060 NO RMS Displacement 0.019781 0.000040 NO Predicted change in Energy=-2.607677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.880515 2.470661 -2.481068 2 6 0 4.737109 3.166471 -2.180033 3 1 0 6.945135 2.734006 -2.601559 4 1 0 4.560915 4.221863 -2.093982 5 7 0 3.718243 2.221521 -1.996065 6 1 0 2.754785 2.416063 -1.744445 7 6 0 4.226240 0.976429 -2.169287 8 1 0 3.684327 0.042156 -2.091652 9 7 0 5.530903 1.114641 -2.457083 10 6 0 6.516465 0.030067 -2.729359 11 1 0 6.054547 -0.938356 -2.542041 12 1 0 6.852675 0.130182 -3.762946 13 1 0 7.402715 0.246364 -2.110798 14 17 0 9.019683 2.151629 -2.366693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371915 0.000000 3 H 1.103306 2.289124 0.000000 4 H 2.226632 1.073453 2.855846 0.000000 5 N 2.229959 1.401736 3.322965 2.172799 0.000000 6 H 3.211818 2.163898 4.288911 2.577827 1.014598 7 C 2.250902 2.248863 3.266240 3.263513 1.355846 8 H 3.297351 3.298107 4.258983 4.270640 2.181724 9 N 1.400569 2.217403 2.154825 3.275294 2.173352 10 C 2.534281 3.647588 2.740690 4.668944 3.629082 11 H 3.414000 4.326234 3.779277 5.390692 3.967522 12 H 2.840096 4.024958 2.852590 4.977898 4.161758 13 H 2.720605 3.954400 2.576546 4.886789 4.182074 14 Cl 3.157411 4.405132 2.167505 4.923501 5.314840 6 7 8 9 10 6 H 0.000000 7 C 2.101955 0.000000 8 H 2.572943 1.082850 0.000000 9 N 3.147758 1.343158 2.166473 0.000000 10 C 4.562156 2.540553 2.903071 1.490559 0.000000 11 H 4.772495 2.673584 2.604265 2.120429 1.089174 12 H 5.108062 3.186541 3.583211 2.102741 1.091495 13 H 5.142476 3.259818 3.724041 2.092248 1.102199 14 Cl 6.301275 4.939348 5.743828 3.640756 3.301311 11 12 13 14 11 H 0.000000 12 H 1.808145 0.000000 13 H 1.845831 1.745174 0.000000 14 Cl 4.286116 3.275926 2.511991 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 0.305123 -0.695435 -0.243821 2 6 0 1.457403 -1.427472 -0.107711 3 1 0 -0.767486 -0.938176 -0.332538 4 1 0 1.627598 -2.485367 -0.172457 5 7 0 2.495196 -0.517396 0.136442 6 1 0 3.470041 -0.745632 0.300745 7 6 0 1.990508 0.740793 0.160264 8 1 0 2.545712 1.655401 0.327017 9 7 0 0.669488 0.644736 -0.062788 10 6 0 -0.319504 1.757972 -0.128875 11 1 0 0.162832 2.692110 0.155796 12 1 0 -0.718556 1.796099 -1.144092 13 1 0 -1.168947 1.463786 0.508890 14 17 0 -2.817951 -0.387339 0.103642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3686614 1.0663851 0.8688938 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 337.6936232954 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= 5.54D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001161 0.000284 0.000833 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) = -722.662707460 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.003410777 0.003946578 0.004258154 2 6 0.001914301 -0.002512125 -0.002489041 3 1 0.000706320 0.000266436 -0.000129894 4 1 0.000759755 -0.000051993 0.000475268 5 7 -0.000379072 -0.003743015 0.000957589 6 1 0.000761633 0.001540487 -0.000690197 7 6 -0.000863032 -0.003657733 0.000012362 8 1 0.002974919 0.005789424 -0.000273212 9 7 -0.000869659 -0.000707815 -0.002459246 10 6 0.005255872 0.004168575 0.001108942 11 1 -0.000551303 -0.000181603 0.001141018 12 1 -0.001672462 -0.002310072 -0.000328025 13 1 -0.001140893 -0.001410745 -0.001772435 14 17 -0.003485602 -0.001136399 0.000188718 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789424 RMS 0.002295423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006503250 RMS 0.001180549 Search for a local minimum. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 25 DE= -3.06D-05 DEPred=-2.61D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.0053D+00 6.9695D-01 Trust test= 1.17D+00 RLast= 2.32D-01 DXMaxT set to 6.97D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00458 0.00880 0.00999 0.01153 Eigenvalues --- 0.01289 0.01620 0.02174 0.03243 0.03889 Eigenvalues --- 0.04308 0.05766 0.06465 0.07086 0.08240 Eigenvalues --- 0.08851 0.11792 0.13232 0.16080 0.16281 Eigenvalues --- 0.21120 0.23887 0.25624 0.27686 0.30734 Eigenvalues --- 0.32042 0.34487 0.36249 0.37051 0.37133 Eigenvalues --- 0.40216 0.41615 0.46884 0.48048 0.59754 Eigenvalues --- 3.73772 RFO step: Lambda=-4.01909757D-05 EMin= 4.74755795D-04 Quartic linear search produced a step of 0.22323. Iteration 1 RMS(Cart)= 0.00820865 RMS(Int)= 0.00019067 Iteration 2 RMS(Cart)= 0.00009714 RMS(Int)= 0.00013719 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59254 -0.00452 0.00038 0.00025 0.00063 2.59318 R2 2.08495 -0.00052 0.00006 0.00005 0.00014 2.08509 R3 2.64669 0.00070 -0.00025 0.00000 -0.00024 2.64645 R4 2.02853 -0.00014 -0.00001 0.00002 0.00001 2.02855 R5 2.64890 -0.00030 -0.00001 -0.00007 -0.00005 2.64884 R6 4.09599 -0.00107 0.00406 0.00223 0.00631 4.10230 R7 1.91731 -0.00060 0.00005 0.00002 0.00007 1.91739 R8 2.56218 -0.00177 0.00027 -0.00002 0.00028 2.56245 R9 2.04629 -0.00650 0.00054 0.00042 0.00096 2.04725 R10 2.53820 -0.00188 0.00018 -0.00013 0.00004 2.53824 R11 2.81675 -0.00013 -0.00024 -0.00051 -0.00074 2.81601 R12 2.05824 0.00059 -0.00024 -0.00027 -0.00052 2.05772 R13 2.06263 -0.00059 0.00035 -0.00042 0.00001 2.06264 R14 2.08285 -0.00309 0.00142 0.00026 0.00200 2.08485 R15 6.19060 -0.00058 0.02678 0.02349 0.04995 6.24055 R16 4.74698 -0.00144 -0.01450 -0.01760 -0.03190 4.71508 A1 2.35621 0.00074 -0.00056 -0.00073 -0.00116 2.35505 A2 1.85381 0.00032 0.00000 -0.00014 -0.00013 1.85367 A3 2.06444 -0.00101 0.00007 0.00064 0.00054 2.06498 A4 2.28238 -0.00081 0.00019 0.00015 0.00035 2.28273 A5 1.86783 0.00038 -0.00011 -0.00004 -0.00017 1.86766 A6 2.13289 0.00044 -0.00008 -0.00009 -0.00017 2.13272 A7 2.58222 -0.00093 -0.00161 -0.00114 -0.00293 2.57929 A8 2.20621 -0.00147 0.00057 0.00014 0.00070 2.20692 A9 1.90706 -0.00024 0.00013 0.00010 0.00024 1.90730 A10 2.16947 0.00171 -0.00072 -0.00025 -0.00098 2.16850 A11 2.20887 -0.00047 0.00022 0.00013 0.00035 2.20922 A12 1.87215 0.00019 -0.00021 -0.00008 -0.00032 1.87183 A13 2.20217 0.00028 0.00000 -0.00005 -0.00004 2.20213 A14 1.92385 -0.00064 0.00019 0.00016 0.00038 1.92423 A15 2.13685 0.00140 -0.00112 -0.00113 -0.00242 2.13443 A16 2.22247 -0.00076 0.00093 0.00096 0.00203 2.22450 A17 1.91254 -0.00020 0.00123 0.00110 0.00247 1.91500 A18 1.88589 0.00018 -0.00030 -0.00056 -0.00089 1.88500 A19 1.86121 -0.00029 -0.00211 -0.00031 -0.00284 1.85837 A20 1.95524 -0.00052 -0.00043 0.00014 -0.00042 1.95482 A21 2.00311 -0.00060 0.00112 0.00119 0.00234 2.00546 A22 1.83978 0.00153 0.00030 -0.00175 -0.00106 1.83872 A23 1.42706 -0.00167 -0.00994 -0.00968 -0.01962 1.40744 A24 2.22592 -0.00014 0.01404 0.01534 0.02954 2.25546 A25 1.03152 0.00118 -0.00432 -0.00254 -0.00691 1.02461 A26 1.15790 0.00098 -0.00163 -0.00120 -0.00327 1.15462 A27 0.55404 -0.00019 -0.00358 -0.00436 -0.00821 0.54582 D1 0.15221 -0.00039 0.00424 0.00151 0.00573 0.15794 D2 -3.00303 0.00003 0.00396 0.00236 0.00629 -2.99674 D3 -3.13983 -0.00005 -0.00018 -0.00038 -0.00056 -3.14039 D4 -0.01188 0.00036 -0.00046 0.00048 0.00000 -0.01188 D5 2.54709 0.00044 -0.01716 -0.00597 -0.02309 2.52400 D6 -0.43034 -0.00004 -0.01233 -0.00384 -0.01616 -0.44650 D7 0.01177 -0.00043 0.00058 -0.00058 0.00002 0.01179 D8 -3.13523 0.00005 0.00008 -0.00178 -0.00167 -3.13690 D9 3.03272 -0.00001 -0.00302 -0.00222 -0.00519 3.02753 D10 -0.11427 0.00047 -0.00353 -0.00342 -0.00688 -0.12116 D11 3.11888 0.00005 -0.00048 -0.00055 -0.00103 3.11785 D12 0.00831 -0.00017 0.00020 -0.00023 -0.00002 0.00829 D13 -0.03493 0.00041 -0.00073 0.00022 -0.00052 -0.03545 D14 3.13769 0.00019 -0.00005 0.00054 0.00048 3.13817 D15 0.84040 -0.00034 0.01345 0.00495 0.01819 0.85859 D16 0.23070 0.00018 0.01728 0.00977 0.02710 0.25780 D17 3.14127 -0.00002 0.00000 0.00017 0.00017 3.14144 D18 -0.00101 -0.00009 0.00016 -0.00013 0.00003 -0.00098 D19 0.02990 -0.00017 0.00064 0.00048 0.00111 0.03101 D20 -3.11238 -0.00024 0.00080 0.00017 0.00097 -3.11140 D21 -0.00665 0.00033 -0.00046 0.00044 -0.00004 -0.00669 D22 3.14067 -0.00019 0.00009 0.00172 0.00179 -3.14072 D23 3.13425 0.00026 -0.00030 0.00014 -0.00017 3.13409 D24 -0.00160 -0.00026 0.00024 0.00142 0.00166 0.00005 D25 3.02625 -0.00096 -0.00347 -0.00674 -0.01022 3.01603 D26 -1.12208 -0.00161 -0.00343 -0.00625 -0.00978 -1.13186 D27 0.84842 0.00009 -0.00425 -0.00867 -0.01277 0.83565 D28 -0.12172 -0.00039 -0.00407 -0.00817 -0.01223 -0.13395 D29 2.01313 -0.00103 -0.00403 -0.00767 -0.01179 2.00134 D30 -2.29955 0.00066 -0.00485 -0.01009 -0.01478 -2.31433 D31 1.52288 -0.00014 0.00318 0.00362 0.00677 1.52965 D32 -2.65187 -0.00060 0.00424 0.00470 0.00899 -2.64288 D33 -0.46191 -0.00062 0.00558 0.00506 0.01091 -0.45100 D34 -1.19036 0.00039 0.00672 0.00971 0.01654 -1.17383 D35 2.97152 0.00125 0.00596 0.00779 0.01398 2.98550 D36 0.81157 0.00116 0.00558 0.00814 0.01380 0.82537 D37 -1.28291 -0.00017 -0.00683 -0.00450 -0.01137 -1.29427 D38 0.36645 -0.00002 -0.00060 0.00046 -0.00032 0.36613 D39 0.74646 0.00031 -0.00936 -0.00917 -0.01871 0.72774 D40 -0.45877 -0.00039 -0.00331 -0.00556 -0.00928 -0.46805 Item Value Threshold Converged? Maximum Force 0.006503 0.000015 NO RMS Force 0.001181 0.000010 NO Maximum Displacement 0.046779 0.000060 NO RMS Displacement 0.008231 0.000040 NO Predicted change in Energy=-2.224467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.880281 2.468878 -2.485510 2 6 0 4.737813 3.166176 -2.182842 3 1 0 6.945347 2.731664 -2.603948 4 1 0 4.562321 4.221760 -2.097614 5 7 0 3.718895 2.222104 -1.994913 6 1 0 2.756164 2.416834 -1.740518 7 6 0 4.225556 0.976191 -2.167288 8 1 0 3.683134 0.041849 -2.086972 9 7 0 5.529621 1.113320 -2.458381 10 6 0 6.515464 0.030293 -2.733641 11 1 0 6.061400 -0.939200 -2.534609 12 1 0 6.839361 0.124798 -3.771686 13 1 0 7.408389 0.258402 -2.127153 14 17 0 9.020510 2.150627 -2.341939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372249 0.000000 3 H 1.103381 2.288961 0.000000 4 H 2.227124 1.073461 2.855797 0.000000 5 N 2.230061 1.401707 3.322735 2.172681 0.000000 6 H 3.212138 2.164277 4.288810 2.578270 1.014637 7 C 2.251110 2.249152 3.266439 3.263737 1.355993 8 H 3.297993 3.298933 4.259625 4.271386 2.182490 9 N 1.400441 2.217454 2.155112 3.275396 2.173231 10 C 2.532138 3.646531 2.738435 4.667729 3.629126 11 H 3.413240 4.327786 3.776429 5.392004 3.971453 12 H 2.840562 4.023794 2.858426 4.977201 4.158476 13 H 2.711040 3.948447 2.561010 4.879466 4.181624 14 Cl 3.159578 4.404333 2.170842 4.921863 5.313442 6 7 8 9 10 6 H 0.000000 7 C 2.101594 0.000000 8 H 2.572909 1.083359 0.000000 9 N 3.147466 1.343178 2.166913 0.000000 10 C 4.562260 2.541488 2.905238 1.490169 0.000000 11 H 4.776832 2.678427 2.611318 2.121659 1.088901 12 H 5.104074 3.182914 3.578674 2.101753 1.091502 13 H 5.143104 3.263014 3.731760 2.090542 1.103257 14 Cl 6.298778 4.939776 5.744523 3.643607 3.305224 11 12 13 14 11 H 0.000000 12 H 1.807670 0.000000 13 H 1.847877 1.745317 0.000000 14 Cl 4.282580 3.302359 2.495112 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 0.305465 -0.692302 -0.254282 2 6 0 1.455645 -1.427375 -0.113492 3 1 0 -0.767230 -0.933626 -0.346688 4 1 0 1.624556 -2.485281 -0.181469 5 7 0 2.493255 -0.520295 0.142154 6 1 0 3.466556 -0.750379 0.313133 7 6 0 1.990848 0.738919 0.168310 8 1 0 2.546639 1.652267 0.343120 9 7 0 0.671248 0.646128 -0.064438 10 6 0 -0.316999 1.759232 -0.134944 11 1 0 0.157547 2.691603 0.167040 12 1 0 -0.699102 1.806910 -1.156267 13 1 0 -1.177145 1.453733 0.484730 14 17 0 -2.818417 -0.387465 0.108167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3590444 1.0661287 0.8690158 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 337.6547466936 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= 5.56D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000467 0.000131 0.000258 Ang= -0.06 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.662747743 A.U. after 11 cycles NFock= 11 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 -0.003578747 0.004227529 0.004469532 2 6 0.002032665 -0.002647450 -0.002517110 3 1 0.000569996 0.000223961 -0.000146377 4 1 0.000789689 -0.000056477 0.000478107 5 7 -0.000456063 -0.003904932 0.000992368 6 1 0.000809266 0.001642255 -0.000715518 7 6 -0.000891644 -0.003844012 -0.000002307 8 1 0.003138950 0.006109749 -0.000312700 9 7 -0.000966207 -0.000743568 -0.002562172 10 6 0.005709061 0.004515568 0.001055687 11 1 -0.000587462 -0.000214606 0.001283361 12 1 -0.001756605 -0.002463446 -0.000472427 13 1 -0.001258330 -0.001710801 -0.001697564 14 17 -0.003554569 -0.001133770 0.000147120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006109749 RMS 0.002427227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006863927 RMS 0.001245690 Search for a local minimum. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 DE= -4.03D-05 DEPred=-2.22D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 1.1721D+00 2.9003D-01 Trust test= 1.81D+00 RLast= 9.67D-02 DXMaxT set to 6.97D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00367 0.00874 0.01000 0.01154 Eigenvalues --- 0.01342 0.01606 0.02166 0.02498 0.03940 Eigenvalues --- 0.04081 0.05742 0.06428 0.06736 0.08164 Eigenvalues --- 0.08553 0.11879 0.13110 0.16077 0.16279 Eigenvalues --- 0.20299 0.23890 0.25571 0.27612 0.29396 Eigenvalues --- 0.32029 0.32801 0.35403 0.36498 0.37135 Eigenvalues --- 0.38145 0.41528 0.46926 0.48064 0.59099 Eigenvalues --- 1.17216 RFO step: Lambda=-2.96285781D-04 EMin= 4.46794302D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02433258 RMS(Int)= 0.00181013 Iteration 2 RMS(Cart)= 0.00106735 RMS(Int)= 0.00103702 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00103701 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59318 -0.00476 0.00126 0.00037 0.00162 2.59479 R2 2.08509 -0.00064 0.00028 -0.00017 0.00038 2.08547 R3 2.64645 0.00074 -0.00048 -0.00011 -0.00047 2.64597 R4 2.02855 -0.00015 0.00003 -0.00009 -0.00006 2.02848 R5 2.64884 -0.00034 -0.00011 -0.00137 -0.00135 2.64749 R6 4.10230 -0.00104 0.01261 0.01026 0.02302 4.12532 R7 1.91739 -0.00063 0.00015 -0.00002 0.00013 1.91751 R8 2.56245 -0.00180 0.00055 -0.00076 -0.00011 2.56234 R9 2.04725 -0.00686 0.00192 -0.00054 0.00139 2.04864 R10 2.53824 -0.00196 0.00007 0.00104 0.00105 2.53929 R11 2.81601 0.00001 -0.00148 -0.00236 -0.00384 2.81217 R12 2.05772 0.00067 -0.00103 -0.00100 -0.00203 2.05569 R13 2.06264 -0.00047 0.00003 -0.00339 -0.00295 2.05969 R14 2.08485 -0.00326 0.00400 -0.00512 0.00149 2.08634 R15 6.24055 -0.00062 0.09990 0.03063 0.12783 6.36838 R16 4.71508 -0.00142 -0.06379 -0.05787 -0.11968 4.59540 A1 2.35505 0.00078 -0.00233 -0.00535 -0.00717 2.34788 A2 1.85367 0.00039 -0.00027 -0.00012 -0.00043 1.85325 A3 2.06498 -0.00111 0.00108 0.00631 0.00690 2.07188 A4 2.28273 -0.00085 0.00069 -0.00083 -0.00012 2.28261 A5 1.86766 0.00039 -0.00034 0.00063 0.00025 1.86791 A6 2.13272 0.00046 -0.00034 0.00025 -0.00008 2.13265 A7 2.57929 -0.00093 -0.00586 -0.01611 -0.02208 2.55721 A8 2.20692 -0.00156 0.00141 0.00167 0.00304 2.20996 A9 1.90730 -0.00027 0.00049 -0.00025 0.00030 1.90760 A10 2.16850 0.00184 -0.00195 -0.00128 -0.00327 2.16523 A11 2.20922 -0.00051 0.00071 -0.00016 0.00060 2.20983 A12 1.87183 0.00023 -0.00064 0.00065 -0.00009 1.87174 A13 2.20213 0.00028 -0.00007 -0.00049 -0.00051 2.20162 A14 1.92423 -0.00073 0.00076 -0.00089 -0.00001 1.92422 A15 2.13443 0.00148 -0.00485 0.00669 0.00110 2.13553 A16 2.22450 -0.00075 0.00406 -0.00583 -0.00117 2.22333 A17 1.91500 -0.00024 0.00493 -0.00112 0.00460 1.91960 A18 1.88500 0.00020 -0.00178 0.00353 0.00155 1.88655 A19 1.85837 -0.00031 -0.00569 0.00185 -0.00723 1.85114 A20 1.95482 -0.00053 -0.00084 0.00510 0.00319 1.95801 A21 2.00546 -0.00069 0.00468 0.00213 0.00726 2.01272 A22 1.83872 0.00168 -0.00213 -0.01169 -0.01054 1.82818 A23 1.40744 -0.00179 -0.03924 -0.02150 -0.06069 1.34675 A24 2.25546 -0.00024 0.05908 0.03669 0.09636 2.35182 A25 1.02461 0.00126 -0.01383 0.00990 -0.00394 1.02067 A26 1.15462 0.00104 -0.00655 0.00643 -0.00227 1.15236 A27 0.54582 -0.00015 -0.01643 -0.01141 -0.02918 0.51665 D1 0.15794 -0.00039 0.01146 -0.01112 0.00014 0.15808 D2 -2.99674 0.00002 0.01258 -0.00559 0.00665 -2.99009 D3 -3.14039 -0.00006 -0.00112 -0.00350 -0.00457 3.13823 D4 -0.01188 0.00036 0.00001 0.00203 0.00194 -0.00994 D5 2.52400 0.00044 -0.04618 0.02896 -0.01693 2.50707 D6 -0.44650 -0.00005 -0.03233 0.02121 -0.01108 -0.45759 D7 0.01179 -0.00043 0.00004 -0.00118 -0.00099 0.01080 D8 -3.13690 0.00008 -0.00335 -0.00523 -0.00837 3.13791 D9 3.02753 0.00001 -0.01038 0.00382 -0.00619 3.02134 D10 -0.12116 0.00052 -0.01377 -0.00023 -0.01356 -0.13472 D11 3.11785 0.00006 -0.00205 0.00238 0.00039 3.11824 D12 0.00829 -0.00017 -0.00004 -0.00226 -0.00227 0.00601 D13 -0.03545 0.00042 -0.00104 0.00732 0.00621 -0.02924 D14 3.13817 0.00019 0.00097 0.00268 0.00355 -3.14146 D15 0.85859 -0.00034 0.03637 -0.02435 0.01109 0.86968 D16 0.25780 0.00016 0.05421 -0.00922 0.04494 0.30274 D17 3.14144 -0.00003 0.00033 0.00051 0.00080 -3.14095 D18 -0.00098 -0.00009 0.00007 0.00152 0.00165 0.00068 D19 0.03101 -0.00018 0.00221 -0.00407 -0.00192 0.02909 D20 -3.11140 -0.00024 0.00195 -0.00306 -0.00106 -3.11247 D21 -0.00669 0.00034 -0.00007 -0.00022 -0.00042 -0.00711 D22 -3.14072 -0.00022 0.00357 0.00402 0.00741 -3.13331 D23 3.13409 0.00027 -0.00033 0.00079 0.00043 3.13452 D24 0.00005 -0.00028 0.00331 0.00504 0.00827 0.00832 D25 3.01603 -0.00105 -0.02043 -0.03233 -0.05264 2.96339 D26 -1.13186 -0.00172 -0.01956 -0.02454 -0.04490 -1.17676 D27 0.83565 0.00014 -0.02553 -0.03545 -0.05968 0.77597 D28 -0.13395 -0.00044 -0.02446 -0.03708 -0.06135 -0.19530 D29 2.00134 -0.00112 -0.02358 -0.02929 -0.05360 1.94774 D30 -2.31433 0.00075 -0.02956 -0.04020 -0.06838 -2.38271 D31 1.52965 -0.00015 0.01354 0.00539 0.01967 1.54932 D32 -2.64288 -0.00065 0.01798 0.00951 0.02844 -2.61444 D33 -0.45100 -0.00068 0.02183 0.00726 0.03217 -0.41883 D34 -1.17383 0.00037 0.03307 0.03145 0.06538 -1.10844 D35 2.98550 0.00134 0.02796 0.03018 0.06022 3.04572 D36 0.82537 0.00122 0.02760 0.03098 0.05937 0.88474 D37 -1.29427 -0.00014 -0.02274 0.00138 -0.02145 -1.31572 D38 0.36613 -0.00002 -0.00064 0.00645 0.00372 0.36985 D39 0.72774 0.00035 -0.03742 -0.01536 -0.05392 0.67382 D40 -0.46805 -0.00040 -0.01857 -0.02227 -0.04395 -0.51200 Item Value Threshold Converged? Maximum Force 0.006864 0.000015 NO RMS Force 0.001246 0.000010 NO Maximum Displacement 0.114248 0.000060 NO RMS Displacement 0.024665 0.000040 NO Predicted change in Energy=-2.302853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.881717 2.468676 -2.486829 2 6 0 4.737924 3.166136 -2.185652 3 1 0 6.945835 2.738762 -2.599064 4 1 0 4.562905 4.221539 -2.097687 5 7 0 3.720058 2.222384 -1.995757 6 1 0 2.756430 2.414144 -1.742238 7 6 0 4.226427 0.976397 -2.167984 8 1 0 3.684133 0.041187 -2.086984 9 7 0 5.531071 1.113386 -2.459111 10 6 0 6.512243 0.030921 -2.742160 11 1 0 6.081395 -0.936130 -2.492067 12 1 0 6.794668 0.096348 -3.792841 13 1 0 7.429080 0.297005 -2.187610 14 17 0 9.020369 2.132943 -2.291028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373106 0.000000 3 H 1.103581 2.286576 0.000000 4 H 2.227830 1.073427 2.851028 0.000000 5 N 2.230377 1.400993 3.322088 2.171958 0.000000 6 H 3.213224 2.165278 4.288432 2.579996 1.014703 7 C 2.251342 2.248755 3.269089 3.263297 1.355934 8 H 3.298780 3.299321 4.263548 4.271733 2.183399 9 N 1.400189 2.217576 2.159396 3.275453 2.173555 10 C 2.530891 3.645200 2.746067 4.666535 3.627110 11 H 3.410659 4.327515 3.776709 5.391001 3.974726 12 H 2.857812 4.029497 2.903499 4.987135 4.147622 13 H 2.683285 3.933730 2.522894 4.860557 4.183388 14 Cl 3.162625 4.406578 2.183024 4.926318 5.309283 6 7 8 9 10 6 H 0.000000 7 C 2.099826 0.000000 8 H 2.571071 1.084095 0.000000 9 N 3.147144 1.343733 2.167780 0.000000 10 C 4.559137 2.539401 2.903027 1.488135 0.000000 11 H 4.779327 2.683970 2.620326 2.122371 1.087825 12 H 5.087683 3.163939 3.548016 2.099971 1.089942 13 H 5.149203 3.273980 3.755023 2.083897 1.104046 14 Cl 6.294218 4.933013 5.735198 3.639086 3.303440 11 12 13 14 11 H 0.000000 12 H 1.807424 0.000000 13 H 1.851910 1.737673 0.000000 14 Cl 4.254079 3.370001 2.431782 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 0.308062 -0.692029 -0.269596 2 6 0 1.459888 -1.425072 -0.123435 3 1 0 -0.761770 -0.943556 -0.370031 4 1 0 1.631969 -2.482236 -0.194415 5 7 0 2.491363 -0.517773 0.151607 6 1 0 3.464283 -0.743502 0.330757 7 6 0 1.985666 0.739975 0.181570 8 1 0 2.537061 1.654238 0.369580 9 7 0 0.668274 0.645597 -0.065792 10 6 0 -0.317814 1.757178 -0.146815 11 1 0 0.130151 2.678900 0.218040 12 1 0 -0.648178 1.841773 -1.182033 13 1 0 -1.210146 1.414822 0.405862 14 17 0 -2.816214 -0.387971 0.115953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3535693 1.0669309 0.8704754 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 337.7615316275 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000739 0.000387 -0.000534 Ang= -0.11 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) = -722.663076053 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.003872923 0.005267309 0.004612928 2 6 0.002571874 -0.002644798 -0.002201628 3 1 -0.000097066 -0.000785180 -0.000128556 4 1 0.000802269 -0.000020745 0.000367674 5 7 -0.000900731 -0.004411599 0.000845768 6 1 0.000957460 0.002032006 -0.000644082 7 6 -0.000492878 -0.004099895 -0.000026059 8 1 0.003387607 0.006575114 -0.000398616 9 7 -0.002143019 -0.000718970 -0.002711139 10 6 0.006729908 0.005530829 0.000752930 11 1 -0.000521409 -0.000567619 0.001461132 12 1 -0.002466349 -0.002932822 -0.002169466 13 1 -0.000581601 -0.002383427 0.000197321 14 17 -0.003373141 -0.000840203 0.000041792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729908 RMS 0.002723105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007396310 RMS 0.001359664 Search for a local minimum. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -3.28D-04 DEPred=-2.30D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 1.1721D+00 8.8825D-01 Trust test= 1.43D+00 RLast= 2.96D-01 DXMaxT set to 8.88D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00311 0.00858 0.00996 0.01157 Eigenvalues --- 0.01263 0.01627 0.02073 0.02168 0.03882 Eigenvalues --- 0.04003 0.05710 0.06257 0.06340 0.08086 Eigenvalues --- 0.08545 0.12562 0.13180 0.16073 0.16283 Eigenvalues --- 0.19643 0.24033 0.25875 0.27667 0.27886 Eigenvalues --- 0.31631 0.32403 0.36225 0.36680 0.37147 Eigenvalues --- 0.38447 0.41541 0.47092 0.48122 0.58220 Eigenvalues --- 0.84273 RFO step: Lambda=-6.52405933D-04 EMin= 4.99204410D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05023644 RMS(Int)= 0.02016699 Iteration 2 RMS(Cart)= 0.01395803 RMS(Int)= 0.00773724 Iteration 3 RMS(Cart)= 0.00021001 RMS(Int)= 0.00773226 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00773225 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00773225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59479 -0.00529 0.00324 -0.00304 0.00006 2.59485 R2 2.08547 -0.00128 0.00076 -0.00303 -0.00152 2.08395 R3 2.64597 0.00077 -0.00095 -0.00040 -0.00056 2.64541 R4 2.02848 -0.00012 -0.00013 -0.00014 -0.00027 2.02821 R5 2.64749 -0.00023 -0.00270 -0.00021 -0.00225 2.64525 R6 4.12532 -0.00090 0.04604 0.00158 0.04721 4.17253 R7 1.91751 -0.00069 0.00025 -0.00051 -0.00026 1.91725 R8 2.56234 -0.00161 -0.00022 -0.00098 -0.00065 2.56169 R9 2.04864 -0.00740 0.00278 -0.00531 -0.00253 2.04611 R10 2.53929 -0.00233 0.00210 -0.00016 0.00160 2.54089 R11 2.81217 0.00098 -0.00769 0.00255 -0.00445 2.80772 R12 2.05569 0.00105 -0.00407 0.00129 -0.00277 2.05292 R13 2.05969 0.00090 -0.00589 0.00077 -0.00046 2.05923 R14 2.08634 -0.00236 0.00298 -0.00366 0.02123 2.10757 R15 6.36838 -0.00032 0.25565 0.09544 0.33109 6.69947 R16 4.59540 -0.00152 -0.23935 -0.02162 -0.24434 4.35106 A1 2.34788 0.00083 -0.01433 0.00100 -0.00962 2.33826 A2 1.85325 0.00069 -0.00086 0.00164 0.00069 1.85393 A3 2.07188 -0.00148 0.01380 -0.00148 0.00907 2.08095 A4 2.28261 -0.00083 -0.00024 -0.00200 -0.00216 2.28045 A5 1.86791 0.00027 0.00051 0.00004 0.00028 1.86819 A6 2.13265 0.00056 -0.00015 0.00195 0.00190 2.13454 A7 2.55721 -0.00020 -0.04416 -0.00293 -0.04482 2.51239 A8 2.20996 -0.00190 0.00609 -0.00324 0.00265 2.21261 A9 1.90760 -0.00037 0.00060 -0.00087 0.00010 1.90770 A10 2.16523 0.00227 -0.00653 0.00418 -0.00256 2.16268 A11 2.20983 -0.00056 0.00121 -0.00132 0.00014 2.20997 A12 1.87174 0.00031 -0.00018 0.00128 0.00058 1.87232 A13 2.20162 0.00025 -0.00102 0.00004 -0.00073 2.20089 A14 1.92422 -0.00090 -0.00003 -0.00204 -0.00160 1.92262 A15 2.13553 0.00130 0.00221 0.00839 0.00700 2.14253 A16 2.22333 -0.00039 -0.00234 -0.00606 -0.00533 2.21800 A17 1.91960 -0.00025 0.00919 -0.00764 0.00614 1.92574 A18 1.88655 -0.00003 0.00310 0.00758 0.00665 1.89320 A19 1.85114 -0.00005 -0.01447 0.00319 -0.03386 1.81728 A20 1.95801 -0.00070 0.00638 -0.00154 -0.00172 1.95629 A21 2.01272 -0.00111 0.01453 -0.00931 0.00511 2.01783 A22 1.82818 0.00230 -0.02109 0.00961 0.01640 1.84457 A23 1.34675 -0.00217 -0.12137 -0.04069 -0.15956 1.18719 A24 2.35182 -0.00108 0.19272 0.02861 0.21799 2.56981 A25 1.02067 0.00120 -0.00788 0.00514 -0.00311 1.01756 A26 1.15236 0.00116 -0.00453 0.00012 -0.01714 1.13522 A27 0.51665 0.00035 -0.05835 -0.01483 -0.07822 0.43843 D1 0.15808 -0.00030 0.00029 -0.00497 -0.00683 0.15125 D2 -2.99009 0.00004 0.01331 -0.00597 0.00367 -2.98642 D3 3.13823 -0.00004 -0.00914 0.00411 -0.00456 3.13367 D4 -0.00994 0.00029 0.00388 0.00311 0.00594 -0.00401 D5 2.50707 0.00038 -0.03386 -0.01005 -0.04114 2.46593 D6 -0.45759 -0.00008 -0.02216 -0.02025 -0.04278 -0.50036 D7 0.01080 -0.00039 -0.00198 -0.00384 -0.00422 0.00658 D8 3.13791 0.00019 -0.01674 0.01616 0.00111 3.13902 D9 3.02134 0.00003 -0.01237 0.00375 -0.00426 3.01708 D10 -0.13472 0.00060 -0.02713 0.02374 0.00106 -0.13366 D11 3.11824 0.00006 0.00077 0.00092 0.00229 3.12053 D12 0.00601 -0.00010 -0.00455 -0.00144 -0.00580 0.00022 D13 -0.02924 0.00035 0.01242 0.00001 0.01170 -0.01754 D14 -3.14146 0.00019 0.00710 -0.00236 0.00361 -3.13786 D15 0.86968 0.00006 0.02219 0.00188 0.01854 0.88822 D16 0.30274 -0.00001 0.08989 0.01876 0.10409 0.40683 D17 -3.14095 -0.00007 0.00159 -0.00154 -0.00022 -3.14117 D18 0.00068 -0.00014 0.00331 -0.00093 0.00317 0.00384 D19 0.02909 -0.00014 -0.00384 -0.00369 -0.00813 0.02096 D20 -3.11247 -0.00021 -0.00213 -0.00307 -0.00474 -3.11721 D21 -0.00711 0.00034 -0.00084 0.00297 0.00065 -0.00646 D22 -3.13331 -0.00029 0.01483 -0.01845 -0.00510 -3.13841 D23 3.13452 0.00027 0.00087 0.00358 0.00401 3.13853 D24 0.00832 -0.00036 0.01653 -0.01784 -0.00174 0.00658 D25 2.96339 -0.00114 -0.10528 -0.05822 -0.16161 2.80178 D26 -1.17676 -0.00218 -0.08980 -0.06001 -0.15554 -1.33230 D27 0.77597 0.00041 -0.11935 -0.04420 -0.14986 0.62611 D28 -0.19530 -0.00046 -0.12269 -0.03454 -0.15529 -0.35058 D29 1.94774 -0.00150 -0.10721 -0.03633 -0.14921 1.79852 D30 -2.38271 0.00109 -0.13676 -0.02052 -0.14353 -2.52624 D31 1.54932 0.00002 0.03933 0.00863 0.05415 1.60347 D32 -2.61444 -0.00076 0.05688 0.00323 0.06529 -2.54915 D33 -0.41883 -0.00097 0.06434 -0.00266 0.08215 -0.33668 D34 -1.10844 0.00017 0.13077 0.04065 0.17379 -0.93465 D35 3.04572 0.00123 0.12045 0.05396 0.18746 -3.05000 D36 0.88474 0.00111 0.11875 0.05466 0.17387 1.05862 D37 -1.31572 0.00004 -0.04290 0.00966 -0.03323 -1.34896 D38 0.36985 0.00007 0.00744 0.01260 0.00153 0.37138 D39 0.67382 0.00045 -0.10784 -0.02336 -0.13794 0.53589 D40 -0.51200 -0.00010 -0.08790 -0.03019 -0.14107 -0.65307 Item Value Threshold Converged? Maximum Force 0.007396 0.000015 NO RMS Force 0.001360 0.000010 NO Maximum Displacement 0.243071 0.000060 NO RMS Displacement 0.060440 0.000040 NO Predicted change in Energy=-5.343685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.884827 2.471652 -2.485289 2 6 0 4.739968 3.166085 -2.181048 3 1 0 6.946001 2.752912 -2.589803 4 1 0 4.567885 4.220581 -2.079249 5 7 0 3.723587 2.221200 -1.997699 6 1 0 2.758730 2.408155 -1.745827 7 6 0 4.229246 0.977306 -2.183860 8 1 0 3.687996 0.042409 -2.110516 9 7 0 5.534810 1.116272 -2.473837 10 6 0 6.508929 0.031938 -2.761681 11 1 0 6.143927 -0.915718 -2.375814 12 1 0 6.679754 -0.002143 -3.837367 13 1 0 7.463481 0.398348 -2.316238 14 17 0 9.015116 2.094699 -2.188785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373136 0.000000 3 H 1.102779 2.281310 0.000000 4 H 2.226647 1.073284 2.840802 0.000000 5 N 2.229669 1.399804 3.319225 2.171868 0.000000 6 H 3.212992 2.165451 4.285370 2.582460 1.014565 7 C 2.250528 2.247576 3.270830 3.262584 1.355588 8 H 3.296626 3.296812 4.265107 4.269930 2.182000 9 N 1.399892 2.217934 2.164139 3.275267 2.174419 10 C 2.533397 3.645440 2.761209 4.666701 3.624178 11 H 3.399029 4.320897 3.761378 5.380839 3.980110 12 H 2.929110 4.067411 3.036055 5.038092 4.131169 13 H 2.611382 3.885379 2.426231 4.801052 4.172656 14 Cl 3.166816 4.407360 2.208008 4.930440 5.296489 6 7 8 9 10 6 H 0.000000 7 C 2.098004 0.000000 8 H 2.567739 1.082757 0.000000 9 N 3.147313 1.344580 2.167004 0.000000 10 C 4.554378 2.534670 2.895131 1.485780 0.000000 11 H 4.785873 2.699332 2.649526 2.123586 1.086357 12 H 5.055542 3.114225 3.454652 2.102609 1.089699 13 H 5.147754 3.288311 3.797802 2.063982 1.115278 14 Cl 6.279876 4.914585 5.709311 3.626445 3.296084 11 12 13 14 11 H 0.000000 12 H 1.804957 0.000000 13 H 1.863207 1.757400 0.000000 14 Cl 4.164291 3.545206 2.302482 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 0.314113 -0.693788 -0.298454 2 6 0 1.467808 -1.420799 -0.137377 3 1 0 -0.748590 -0.961343 -0.421733 4 1 0 1.644974 -2.476796 -0.210997 5 7 0 2.485992 -0.511286 0.171717 6 1 0 3.457185 -0.730176 0.367196 7 6 0 1.972813 0.743081 0.200546 8 1 0 2.513346 1.657408 0.410767 9 7 0 0.660902 0.644264 -0.076982 10 6 0 -0.322681 1.754532 -0.163082 11 1 0 0.049266 2.629978 0.361723 12 1 0 -0.519840 1.960346 -1.214849 13 1 0 -1.265134 1.315035 0.239992 14 17 0 -2.808928 -0.389615 0.129116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3370429 1.0705303 0.8745310 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 338.0555451590 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 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002360 0.000931 -0.001256 Ang= -0.32 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) = -722.663867785 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.003189771 0.005755963 0.003488963 2 6 0.003013771 -0.002095379 -0.001550991 3 1 -0.001085380 -0.001980216 0.000335504 4 1 0.000602347 0.000054135 0.000283865 5 7 -0.001521926 -0.004793965 0.000254470 6 1 0.000979354 0.002430855 -0.000389813 7 6 0.000419375 -0.002976978 -0.000044714 8 1 0.002946698 0.005785655 -0.000354608 9 7 -0.005937250 -0.001149739 -0.002109187 10 6 0.010749262 0.009449014 0.001029859 11 1 -0.000314089 -0.000945179 0.002186711 12 1 -0.002460540 -0.002867564 -0.002221460 13 1 -0.001615043 -0.006800814 -0.000698429 14 17 -0.002586809 0.000134211 -0.000210170 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749262 RMS 0.003411191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006492520 RMS 0.001507130 Search for a local minimum. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -7.92D-04 DEPred=-5.34D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 1.4938D+00 2.2445D+00 Trust test= 1.48D+00 RLast= 7.48D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00186 0.00868 0.00973 0.01130 Eigenvalues --- 0.01197 0.01639 0.01880 0.02160 0.03628 Eigenvalues --- 0.03977 0.05615 0.06051 0.06281 0.08001 Eigenvalues --- 0.08605 0.12936 0.13561 0.16065 0.16299 Eigenvalues --- 0.17990 0.23958 0.25357 0.26961 0.27813 Eigenvalues --- 0.30917 0.32096 0.36263 0.36969 0.37236 Eigenvalues --- 0.39002 0.41551 0.47149 0.48114 0.56151 Eigenvalues --- 0.70778 RFO step: Lambda=-1.53834801D-03 EMin= 1.21794736D-03 Quartic linear search produced a step of 0.11284. Iteration 1 RMS(Cart)= 0.05130527 RMS(Int)= 0.00237678 Iteration 2 RMS(Cart)= 0.00202318 RMS(Int)= 0.00092875 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00092875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59485 -0.00509 0.00001 -0.00863 -0.00865 2.58620 R2 2.08395 -0.00179 -0.00017 -0.00704 -0.00698 2.07697 R3 2.64541 0.00084 -0.00006 0.00335 0.00316 2.64857 R4 2.02821 -0.00002 -0.00003 -0.00019 -0.00023 2.02799 R5 2.64525 0.00011 -0.00025 -0.00266 -0.00269 2.64256 R6 4.17253 -0.00030 0.00533 -0.02730 -0.02161 4.15092 R7 1.91725 -0.00058 -0.00003 -0.00134 -0.00137 1.91588 R8 2.56169 -0.00116 -0.00007 -0.00710 -0.00702 2.55467 R9 2.04611 -0.00649 -0.00029 -0.01541 -0.01569 2.03042 R10 2.54089 -0.00250 0.00018 0.00009 0.00015 2.54104 R11 2.80772 0.00325 -0.00050 0.00501 0.00443 2.81215 R12 2.05292 0.00171 -0.00031 0.00352 0.00321 2.05613 R13 2.05923 0.00195 -0.00005 -0.01398 -0.01321 2.04602 R14 2.10757 -0.00443 0.00240 -0.03197 -0.02769 2.07988 R15 6.69947 -0.00131 0.03736 -0.02672 0.00816 6.70763 R16 4.35106 -0.00007 -0.02757 0.00802 -0.01747 4.33359 A1 2.33826 0.00078 -0.00109 -0.00337 -0.00406 2.33421 A2 1.85393 0.00085 0.00008 0.00144 0.00146 1.85540 A3 2.08095 -0.00161 0.00102 0.00905 0.00842 2.08937 A4 2.28045 -0.00059 -0.00024 -0.00687 -0.00712 2.27332 A5 1.86819 0.00010 0.00003 0.00316 0.00306 1.87125 A6 2.13454 0.00048 0.00021 0.00365 0.00384 2.13838 A7 2.51239 0.00118 -0.00506 -0.00377 -0.01161 2.50079 A8 2.21261 -0.00225 0.00030 -0.01035 -0.01015 2.20245 A9 1.90770 -0.00043 0.00001 -0.00324 -0.00318 1.90451 A10 2.16268 0.00268 -0.00029 0.01393 0.01354 2.17622 A11 2.20997 -0.00054 0.00002 -0.00519 -0.00507 2.20490 A12 1.87232 0.00035 0.00007 0.00579 0.00565 1.87797 A13 2.20089 0.00019 -0.00008 -0.00060 -0.00058 2.20032 A14 1.92262 -0.00087 -0.00018 -0.00706 -0.00702 1.91560 A15 2.14253 -0.00034 0.00079 0.03677 0.03585 2.17838 A16 2.21800 0.00121 -0.00060 -0.02946 -0.02895 2.18905 A17 1.92574 -0.00073 0.00069 -0.02833 -0.02681 1.89893 A18 1.89320 -0.00057 0.00075 0.01929 0.02003 1.91323 A19 1.81728 0.00168 -0.00382 0.03203 0.02513 1.84241 A20 1.95629 -0.00055 -0.00019 0.01133 0.01030 1.96658 A21 2.01783 -0.00201 0.00058 -0.02334 -0.02174 1.99609 A22 1.84457 0.00245 0.00185 -0.00651 -0.00311 1.84146 A23 1.18719 -0.00215 -0.01800 -0.01195 -0.03011 1.15708 A24 2.56981 -0.00204 0.02460 -0.03421 -0.01231 2.55750 A25 1.01756 0.00076 -0.00035 0.06112 0.05942 1.07698 A26 1.13522 0.00096 -0.00193 0.03907 0.03583 1.17105 A27 0.43843 0.00057 -0.00883 -0.00498 -0.01428 0.42415 D1 0.15125 -0.00009 -0.00077 -0.06195 -0.06204 0.08921 D2 -2.98642 0.00011 0.00041 -0.04450 -0.04297 -3.02939 D3 3.13367 -0.00010 -0.00051 -0.00498 -0.00560 3.12806 D4 -0.00401 0.00010 0.00067 0.01247 0.01347 0.00946 D5 2.46593 0.00042 -0.00464 0.17245 0.16720 2.63313 D6 -0.50036 0.00023 -0.00483 0.11043 0.10548 -0.39488 D7 0.00658 -0.00026 -0.00048 -0.01383 -0.01466 -0.00808 D8 3.13902 0.00032 0.00012 0.01269 0.01312 -3.13104 D9 3.01708 -0.00005 -0.00048 0.03186 0.03101 3.04809 D10 -0.13366 0.00053 0.00012 0.05838 0.05880 -0.07487 D11 3.12053 0.00005 0.00026 0.01029 0.01023 3.13076 D12 0.00022 0.00009 -0.00065 -0.00726 -0.00804 -0.00782 D13 -0.01754 0.00022 0.00132 0.02598 0.02752 0.00997 D14 -3.13786 0.00027 0.00041 0.00843 0.00925 -3.12860 D15 0.88822 0.00047 0.00209 -0.14541 -0.14328 0.74494 D16 0.40683 0.00009 0.01175 -0.13301 -0.12155 0.28528 D17 -3.14117 -0.00014 -0.00002 -0.00054 -0.00030 -3.14147 D18 0.00384 -0.00025 0.00036 -0.00128 -0.00108 0.00277 D19 0.02096 -0.00003 -0.00092 -0.01712 -0.01788 0.00308 D20 -3.11721 -0.00014 -0.00054 -0.01786 -0.01865 -3.13587 D21 -0.00646 0.00033 0.00007 0.00936 0.00974 0.00327 D22 -3.13841 -0.00027 -0.00058 -0.01904 -0.01868 3.12609 D23 3.13853 0.00022 0.00045 0.00863 0.00898 -3.13568 D24 0.00658 -0.00038 -0.00020 -0.01976 -0.01944 -0.01286 D25 2.80178 -0.00114 -0.01824 -0.11333 -0.13219 2.66959 D26 -1.33230 -0.00267 -0.01755 -0.10464 -0.12367 -1.45597 D27 0.62611 0.00065 -0.01691 -0.08928 -0.10639 0.51973 D28 -0.35058 -0.00047 -0.01752 -0.08192 -0.09990 -0.45048 D29 1.79852 -0.00200 -0.01684 -0.07322 -0.09138 1.70715 D30 -2.52624 0.00132 -0.01620 -0.05786 -0.07410 -2.60034 D31 1.60347 0.00108 0.00611 -0.00113 0.00446 1.60793 D32 -2.54915 -0.00059 0.00737 -0.01616 -0.00875 -2.55790 D33 -0.33668 -0.00173 0.00927 -0.04287 -0.03170 -0.36839 D34 -0.93465 0.00024 0.01961 0.07196 0.09173 -0.84292 D35 -3.05000 0.00113 0.02115 0.09828 0.12029 -2.92971 D36 1.05862 0.00129 0.01962 0.10431 0.12375 1.18236 D37 -1.34896 0.00019 -0.00375 0.07955 0.07638 -1.27257 D38 0.37138 0.00037 0.00017 0.04592 0.04523 0.41661 D39 0.53589 0.00002 -0.01556 0.00909 -0.00732 0.52857 D40 -0.65307 0.00003 -0.01592 -0.05225 -0.06906 -0.72213 Item Value Threshold Converged? Maximum Force 0.006493 0.000015 NO RMS Force 0.001507 0.000010 NO Maximum Displacement 0.201088 0.000060 NO RMS Displacement 0.051003 0.000040 NO Predicted change in Energy=-9.348675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.890713 2.492781 -2.432942 2 6 0 4.734159 3.167427 -2.149769 3 1 0 6.942629 2.795808 -2.531117 4 1 0 4.558890 4.217800 -2.016803 5 7 0 3.720439 2.213382 -2.016956 6 1 0 2.748115 2.399495 -1.798276 7 6 0 4.240603 0.982842 -2.223757 8 1 0 3.705927 0.051545 -2.188321 9 7 0 5.552129 1.133520 -2.479300 10 6 0 6.511462 0.027682 -2.746357 11 1 0 6.141632 -0.879399 -2.272759 12 1 0 6.648156 -0.085022 -3.814472 13 1 0 7.480957 0.378314 -2.360990 14 17 0 9.008445 2.087523 -2.295196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368558 0.000000 3 H 1.099087 2.271755 0.000000 4 H 2.218697 1.073165 2.822905 0.000000 5 N 2.227374 1.398381 3.314528 2.172716 0.000000 6 H 3.207401 2.158156 4.276455 2.575441 1.013840 7 C 2.246450 2.240867 3.268373 3.257160 1.351875 8 H 3.285233 3.281382 4.257315 4.256131 2.168667 9 N 1.401563 2.216854 2.167805 3.273104 2.175995 10 C 2.561303 3.656874 2.809761 4.679944 3.619271 11 H 3.385294 4.286363 3.770344 5.343410 3.936104 12 H 3.021161 4.124687 3.167475 5.109885 4.133431 13 H 2.646701 3.920290 2.482543 4.837210 4.198492 14 Cl 3.146977 4.410994 2.196570 4.941065 5.296817 6 7 8 9 10 6 H 0.000000 7 C 2.101299 0.000000 8 H 2.565620 1.074452 0.000000 9 N 3.151028 1.344659 2.159583 0.000000 10 C 4.548311 2.518381 2.860595 1.488126 0.000000 11 H 4.742598 2.661627 2.608917 2.107609 1.088056 12 H 5.044619 3.076852 3.364480 2.113954 1.082708 13 H 5.177027 3.299119 3.793079 2.074780 1.100623 14 Cl 6.287765 4.894665 5.680962 3.590284 3.268244 11 12 13 14 11 H 0.000000 12 H 1.806787 0.000000 13 H 1.839407 1.738059 0.000000 14 Cl 4.125743 3.549524 2.293239 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 0.312679 -0.724604 -0.227855 2 6 0 1.485345 -1.418921 -0.102442 3 1 0 -0.740191 -1.023302 -0.329030 4 1 0 1.674012 -2.474558 -0.143907 5 7 0 2.496679 -0.483328 0.137013 6 1 0 3.478866 -0.687700 0.283335 7 6 0 1.958924 0.756939 0.148236 8 1 0 2.487654 1.678585 0.307802 9 7 0 0.638789 0.629724 -0.073499 10 6 0 -0.339374 1.750099 -0.123242 11 1 0 0.043681 2.576696 0.471629 12 1 0 -0.522690 2.027187 -1.153716 13 1 0 -1.288762 1.329626 0.241775 14 17 0 -2.799193 -0.390140 0.100549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943226 1.0770801 0.8764657 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 338.7270396303 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= 5.58D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000696 -0.000068 -0.002505 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.664596860 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.001175765 0.002965460 -0.000516858 2 6 0.002118690 0.000864397 0.000730539 3 1 0.000788901 -0.002965456 0.000252080 4 1 0.000004960 0.000134972 -0.000056684 5 7 -0.001483890 -0.001696266 -0.000547517 6 1 0.000248534 0.001066306 0.000135700 7 6 0.001420516 -0.000794668 -0.000861962 8 1 0.000234467 0.000421292 -0.000114218 9 7 -0.005427947 -0.000618409 0.000408660 10 6 0.004247670 0.005172712 0.003775216 11 1 0.000564632 -0.001551871 -0.000008482 12 1 -0.003858364 -0.002718097 -0.006794769 13 1 0.003145635 -0.000958368 0.003492431 14 17 -0.000828038 0.000677996 0.000105862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006794769 RMS 0.002290512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005476161 RMS 0.001117042 Search for a local minimum. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -7.29D-04 DEPred=-9.35D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 2.5123D+00 1.4106D+00 Trust test= 7.80D-01 RLast= 4.70D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00256 0.00847 0.01000 0.01110 Eigenvalues --- 0.01168 0.01622 0.02150 0.02461 0.03586 Eigenvalues --- 0.03991 0.05700 0.06182 0.06373 0.08306 Eigenvalues --- 0.08507 0.11887 0.13094 0.16057 0.16272 Eigenvalues --- 0.17312 0.23952 0.25236 0.27757 0.28026 Eigenvalues --- 0.31093 0.32183 0.36406 0.37066 0.37209 Eigenvalues --- 0.37819 0.41632 0.47042 0.48027 0.54719 Eigenvalues --- 0.67527 RFO step: Lambda=-1.05010145D-03 EMin= 9.98987331D-04 Quartic linear search produced a step of -0.05323. Iteration 1 RMS(Cart)= 0.03421398 RMS(Int)= 0.00724264 Iteration 2 RMS(Cart)= 0.00492149 RMS(Int)= 0.00197697 Iteration 3 RMS(Cart)= 0.00003197 RMS(Int)= 0.00197639 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00197639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 -0.00141 0.00046 -0.00630 -0.00582 2.58038 R2 2.07697 -0.00039 0.00037 0.00365 0.00480 2.08178 R3 2.64857 0.00064 -0.00017 0.00646 0.00684 2.65541 R4 2.02799 0.00012 0.00001 0.00020 0.00022 2.02820 R5 2.64256 0.00143 0.00014 0.00579 0.00612 2.64868 R6 4.15092 -0.00089 0.00115 -0.04068 -0.03924 4.11168 R7 1.91588 -0.00001 0.00007 -0.00076 -0.00068 1.91520 R8 2.55467 0.00098 0.00037 -0.00146 -0.00099 2.55369 R9 2.03042 -0.00049 0.00084 -0.00554 -0.00470 2.02572 R10 2.54104 -0.00128 -0.00001 -0.00652 -0.00666 2.53438 R11 2.81215 0.00267 -0.00024 0.00305 0.00277 2.81492 R12 2.05613 0.00110 -0.00017 0.00339 0.00322 2.05935 R13 2.04602 0.00548 0.00070 0.00841 0.01005 2.05607 R14 2.07988 0.00164 0.00147 0.00648 0.01300 2.09287 R15 6.70763 0.00174 -0.00043 0.24724 0.24223 6.94986 R16 4.33359 -0.00173 0.00093 -0.05689 -0.05254 4.28105 A1 2.33421 0.00038 0.00022 0.00879 0.00946 2.34367 A2 1.85540 0.00052 -0.00008 -0.00173 -0.00206 1.85334 A3 2.08937 -0.00093 -0.00045 -0.00728 -0.00779 2.08157 A4 2.27332 0.00022 0.00038 -0.00042 -0.00007 2.27325 A5 1.87125 -0.00051 -0.00016 -0.00019 -0.00029 1.87097 A6 2.13838 0.00030 -0.00020 0.00054 0.00032 2.13870 A7 2.50079 0.00253 0.00062 0.03391 0.03576 2.53655 A8 2.20245 -0.00105 0.00054 -0.01349 -0.01301 2.18944 A9 1.90451 0.00000 0.00017 0.00029 0.00059 1.90510 A10 2.17622 0.00105 -0.00072 0.01320 0.01242 2.18864 A11 2.20490 0.00020 0.00027 -0.00112 -0.00077 2.20413 A12 1.87797 -0.00037 -0.00030 -0.00078 -0.00125 1.87672 A13 2.20032 0.00017 0.00003 0.00191 0.00202 2.20234 A14 1.91560 0.00037 0.00037 0.00239 0.00299 1.91859 A15 2.17838 -0.00194 -0.00191 -0.02031 -0.02322 2.15515 A16 2.18905 0.00157 0.00154 0.01790 0.02023 2.20928 A17 1.89893 0.00043 0.00143 0.00666 0.00968 1.90861 A18 1.91323 -0.00174 -0.00107 -0.01135 -0.01458 1.89865 A19 1.84241 0.00215 -0.00134 -0.00091 -0.00743 1.83498 A20 1.96658 -0.00073 -0.00055 -0.01435 -0.01621 1.95037 A21 1.99609 -0.00126 0.00116 -0.01531 -0.01535 1.98074 A22 1.84146 0.00125 0.00017 0.03596 0.04416 1.88562 A23 1.15708 -0.00135 0.00160 -0.10186 -0.09893 1.05815 A24 2.55750 -0.00184 0.00066 0.09616 0.09315 2.65065 A25 1.07698 -0.00061 -0.00316 -0.02124 -0.02450 1.05248 A26 1.17105 0.00009 -0.00191 -0.02563 -0.03050 1.14055 A27 0.42415 0.00132 0.00076 -0.04989 -0.04848 0.37568 D1 0.08921 0.00026 0.00330 0.00149 0.00398 0.09319 D2 -3.02939 0.00001 0.00229 0.00470 0.00571 -3.02368 D3 3.12806 -0.00014 0.00030 -0.00180 -0.00131 3.12675 D4 0.00946 -0.00039 -0.00072 0.00141 0.00042 0.00988 D5 2.63313 0.00001 -0.00890 -0.02221 -0.03079 2.60234 D6 -0.39488 0.00038 -0.00561 -0.01899 -0.02539 -0.42027 D7 -0.00808 0.00030 0.00078 -0.00321 -0.00198 -0.01006 D8 -3.13104 0.00021 -0.00070 -0.00188 -0.00237 -3.13341 D9 3.04809 0.00004 -0.00165 -0.00486 -0.00516 3.04293 D10 -0.07487 -0.00004 -0.00313 -0.00353 -0.00555 -0.08042 D11 3.13076 0.00012 -0.00054 0.00216 0.00180 3.13256 D12 -0.00782 0.00035 0.00043 0.00076 0.00119 -0.00663 D13 0.00997 -0.00011 -0.00146 0.00509 0.00337 0.01335 D14 -3.12860 0.00013 -0.00049 0.00369 0.00276 -3.12584 D15 0.74494 0.00109 0.00763 0.00835 0.01494 0.75988 D16 0.28528 -0.00031 0.00647 0.05905 0.06323 0.34851 D17 -3.14147 -0.00013 0.00002 0.00000 0.00001 -3.14146 D18 0.00277 -0.00016 0.00006 -0.00277 -0.00243 0.00034 D19 0.00308 0.00010 0.00095 -0.00132 -0.00054 0.00254 D20 -3.13587 0.00007 0.00099 -0.00409 -0.00298 -3.13885 D21 0.00327 -0.00009 -0.00052 0.00369 0.00272 0.00599 D22 3.12609 -0.00005 0.00099 0.00185 0.00255 3.12864 D23 -3.13568 -0.00012 -0.00048 0.00094 0.00029 -3.13539 D24 -0.01286 -0.00008 0.00103 -0.00091 0.00012 -0.01275 D25 2.66959 0.00014 0.00704 -0.10357 -0.09578 2.57381 D26 -1.45597 -0.00161 0.00658 -0.12437 -0.11893 -1.57490 D27 0.51973 0.00014 0.00566 -0.08846 -0.07842 0.44130 D28 -0.45048 0.00007 0.00532 -0.10178 -0.09594 -0.54643 D29 1.70715 -0.00168 0.00486 -0.12258 -0.11910 1.58805 D30 -2.60034 0.00006 0.00394 -0.08667 -0.07859 -2.67893 D31 1.60793 0.00132 -0.00024 0.04636 0.04602 1.65395 D32 -2.55790 0.00014 0.00047 0.03720 0.03765 -2.52025 D33 -0.36839 -0.00101 0.00169 0.03434 0.03912 -0.32926 D34 -0.84292 0.00024 -0.00488 0.14817 0.14413 -0.69879 D35 -2.92971 -0.00103 -0.00640 0.14937 0.14585 -2.78386 D36 1.18236 -0.00021 -0.00659 0.15097 0.14403 1.32640 D37 -1.27257 -0.00033 -0.00407 -0.01099 -0.01392 -1.28649 D38 0.41661 0.00024 -0.00241 0.01230 0.00547 0.42208 D39 0.52857 -0.00048 0.00039 -0.12427 -0.12463 0.40393 D40 -0.72213 0.00083 0.00368 -0.11410 -0.11678 -0.83891 Item Value Threshold Converged? Maximum Force 0.005476 0.000015 NO RMS Force 0.001117 0.000010 NO Maximum Displacement 0.165262 0.000060 NO RMS Displacement 0.037844 0.000040 NO Predicted change in Energy=-6.428181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.892496 2.482197 -2.423871 2 6 0 4.741877 3.162404 -2.144726 3 1 0 6.952899 2.767715 -2.511106 4 1 0 4.574085 4.213222 -2.004885 5 7 0 3.717910 2.212892 -2.024471 6 1 0 2.748365 2.417765 -1.811991 7 6 0 4.229728 0.979886 -2.233984 8 1 0 3.688069 0.055220 -2.207446 9 7 0 5.540076 1.123134 -2.481199 10 6 0 6.516429 0.031846 -2.754529 11 1 0 6.214541 -0.866139 -2.215953 12 1 0 6.560703 -0.137821 -3.828334 13 1 0 7.496511 0.432677 -2.429978 14 17 0 9.010569 2.108700 -2.254540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365477 0.000000 3 H 1.101629 2.275661 0.000000 4 H 2.215898 1.073279 2.829224 0.000000 5 N 2.227301 1.401622 3.318102 2.175945 0.000000 6 H 3.203764 2.153900 4.276603 2.567902 1.013478 7 C 2.248954 2.243579 3.269372 3.259682 1.351354 8 H 3.285812 3.281622 4.255463 4.256176 2.165622 9 N 1.405183 2.215617 2.168320 3.272408 2.171742 10 C 2.550068 3.649834 2.781140 4.671035 3.622383 11 H 3.370208 4.289869 3.719837 5.341868 3.968661 12 H 3.046885 4.127245 3.214195 5.118905 4.106245 13 H 2.602582 3.888546 2.398854 4.797269 4.196597 14 Cl 3.144925 4.398191 2.175806 4.916679 5.298682 6 7 8 9 10 6 H 0.000000 7 C 2.107133 0.000000 8 H 2.573140 1.071964 0.000000 9 N 3.149215 1.341137 2.155298 0.000000 10 C 4.558431 2.529576 2.880880 1.489592 0.000000 11 H 4.791826 2.710649 2.689245 2.117184 1.089761 12 H 5.013041 3.037214 3.304023 2.108663 1.088027 13 H 5.183374 3.318090 3.833566 2.075330 1.107501 14 Cl 6.285425 4.912341 5.705086 3.614836 3.283907 11 12 13 14 11 H 0.000000 12 H 1.802789 0.000000 13 H 1.837438 1.776683 0.000000 14 Cl 4.082760 3.677707 2.265437 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 0.305517 -0.711476 -0.230440 2 6 0 1.464503 -1.422843 -0.107003 3 1 0 -0.757293 -0.983854 -0.329596 4 1 0 1.636460 -2.481350 -0.150824 5 7 0 2.492222 -0.501585 0.137170 6 1 0 3.468194 -0.734115 0.280507 7 6 0 1.974185 0.746417 0.154121 8 1 0 2.516751 1.656373 0.317549 9 7 0 0.656325 0.639798 -0.070653 10 6 0 -0.328155 1.756361 -0.125155 11 1 0 -0.008296 2.552988 0.546155 12 1 0 -0.407874 2.103290 -1.153303 13 1 0 -1.297102 1.301734 0.159475 14 17 0 -2.805115 -0.387842 0.100899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746796 1.0748185 0.8744872 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 338.5262831796 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= 5.54D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002655 0.000567 0.002554 Ang= -0.43 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) = -722.665356707 A.U. after 12 cycles NFock= 12 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 -0.000651934 0.000081711 -0.001003381 2 6 0.000025917 0.000667830 0.001107810 3 1 -0.000167649 -0.002042082 0.000431762 4 1 -0.000288054 0.000028416 -0.000068591 5 7 -0.000695658 0.001794152 -0.000338994 6 1 -0.000263778 -0.000342838 0.000183273 7 6 0.000228393 0.000335779 -0.000803265 8 1 -0.000702065 -0.001235916 -0.000032660 9 7 -0.000154609 0.001453118 0.001262865 10 6 0.003122233 0.003400001 0.001307341 11 1 0.000074897 -0.000232022 0.000417512 12 1 -0.001131676 -0.002024459 -0.002566369 13 1 0.000911293 -0.002553593 0.000051623 14 17 -0.000307311 0.000669902 0.000051074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400001 RMS 0.001208130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543606 RMS 0.000661346 Search for a local minimum. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 DE= -7.60D-04 DEPred=-6.43D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 2.5123D+00 1.5108D+00 Trust test= 1.18D+00 RLast= 5.04D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00278 0.00834 0.00991 0.01048 Eigenvalues --- 0.01168 0.01628 0.02139 0.02421 0.03478 Eigenvalues --- 0.04003 0.05607 0.05988 0.06314 0.08306 Eigenvalues --- 0.08603 0.09262 0.13400 0.16058 0.16291 Eigenvalues --- 0.17280 0.23844 0.25213 0.26968 0.27981 Eigenvalues --- 0.31042 0.32397 0.32805 0.36569 0.37138 Eigenvalues --- 0.37586 0.41606 0.46576 0.47974 0.54955 Eigenvalues --- 0.69294 RFO step: Lambda=-3.99807079D-04 EMin= 1.24669369D-03 Quartic linear search produced a step of 0.34335. Iteration 1 RMS(Cart)= 0.02910522 RMS(Int)= 0.00142593 Iteration 2 RMS(Cart)= 0.00092204 RMS(Int)= 0.00077083 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00077082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58038 0.00104 -0.00200 0.00041 -0.00159 2.57878 R2 2.08178 -0.00028 0.00165 0.00177 0.00379 2.08556 R3 2.65541 -0.00097 0.00235 -0.00417 -0.00159 2.65382 R4 2.02820 0.00006 0.00007 0.00006 0.00013 2.02834 R5 2.64868 0.00010 0.00210 -0.00014 0.00210 2.65078 R6 4.11168 0.00015 -0.01347 -0.04103 -0.05436 4.05731 R7 1.91520 0.00022 -0.00023 0.00036 0.00012 1.91532 R8 2.55369 0.00147 -0.00034 0.00254 0.00229 2.55598 R9 2.02572 0.00142 -0.00161 0.00148 -0.00013 2.02559 R10 2.53438 0.00093 -0.00229 0.00154 -0.00082 2.53356 R11 2.81492 0.00246 0.00095 0.00701 0.00796 2.82289 R12 2.05935 0.00038 0.00111 0.00184 0.00295 2.06230 R13 2.05607 0.00254 0.00345 0.00533 0.00936 2.06544 R14 2.09287 -0.00069 0.00446 -0.00883 -0.00295 2.08992 R15 6.94986 0.00018 0.08317 0.01875 0.10038 7.05024 R16 4.28105 -0.00027 -0.01804 0.03417 0.01713 4.29818 A1 2.34367 0.00040 0.00325 0.01304 0.01677 2.36044 A2 1.85334 0.00081 -0.00071 0.00296 0.00214 1.85549 A3 2.08157 -0.00124 -0.00268 -0.01489 -0.01795 2.06363 A4 2.27325 0.00041 -0.00002 0.00238 0.00234 2.27559 A5 1.87097 -0.00029 -0.00010 -0.00098 -0.00109 1.86987 A6 2.13870 -0.00012 0.00011 -0.00120 -0.00109 2.13761 A7 2.53655 0.00165 0.01228 0.03826 0.05089 2.58744 A8 2.18944 0.00052 -0.00447 0.00301 -0.00150 2.18794 A9 1.90510 -0.00030 0.00020 -0.00106 -0.00079 1.90431 A10 2.18864 -0.00022 0.00426 -0.00196 0.00226 2.19090 A11 2.20413 -0.00003 -0.00026 -0.00069 -0.00089 2.20323 A12 1.87672 0.00012 -0.00043 0.00054 -0.00001 1.87671 A13 2.20234 -0.00009 0.00069 0.00015 0.00090 2.20324 A14 1.91859 -0.00034 0.00103 -0.00136 -0.00020 1.91839 A15 2.15515 -0.00022 -0.00797 0.00494 -0.00378 2.15137 A16 2.20928 0.00056 0.00695 -0.00343 0.00410 2.21338 A17 1.90861 -0.00017 0.00332 -0.00854 -0.00456 1.90405 A18 1.89865 -0.00028 -0.00501 0.00285 -0.00273 1.89592 A19 1.83498 0.00107 -0.00255 0.02072 0.01559 1.85056 A20 1.95037 -0.00035 -0.00557 -0.00480 -0.01083 1.93954 A21 1.98074 -0.00068 -0.00527 -0.01227 -0.01788 1.96286 A22 1.88562 0.00051 0.01516 0.00409 0.02215 1.90776 A23 1.05815 -0.00071 -0.03397 -0.00660 -0.04047 1.01768 A24 2.65065 -0.00130 0.03198 -0.03207 -0.00164 2.64902 A25 1.05248 -0.00004 -0.00841 0.00756 -0.00178 1.05070 A26 1.14055 0.00010 -0.01047 0.00381 -0.00813 1.13242 A27 0.37568 0.00055 -0.01665 0.00239 -0.01431 0.36137 D1 0.09319 0.00023 0.00137 -0.01054 -0.00973 0.08346 D2 -3.02368 -0.00002 0.00196 -0.01973 -0.01868 -3.04235 D3 3.12675 -0.00012 -0.00045 0.00125 0.00095 3.12770 D4 0.00988 -0.00037 0.00014 -0.00794 -0.00800 0.00188 D5 2.60234 -0.00002 -0.01057 0.05992 0.04967 2.65202 D6 -0.42027 0.00025 -0.00872 0.04583 0.03678 -0.38349 D7 -0.01006 0.00035 -0.00068 0.00790 0.00755 -0.00251 D8 -3.13341 0.00016 -0.00081 -0.00038 -0.00090 -3.13431 D9 3.04293 0.00016 -0.00177 0.01942 0.01838 3.06132 D10 -0.08042 -0.00003 -0.00191 0.01114 0.00994 -0.07048 D11 3.13256 0.00010 0.00062 -0.00016 0.00058 3.13314 D12 -0.00663 0.00028 0.00041 0.00555 0.00595 -0.00068 D13 0.01335 -0.00014 0.00116 -0.00854 -0.00755 0.00580 D14 -3.12584 0.00005 0.00095 -0.00284 -0.00218 -3.12802 D15 0.75988 0.00050 0.00513 -0.04871 -0.04451 0.71538 D16 0.34851 -0.00009 0.02171 -0.05127 -0.03059 0.31792 D17 -3.14146 -0.00009 0.00000 -0.00205 -0.00206 3.13966 D18 0.00034 -0.00006 -0.00083 -0.00059 -0.00123 -0.00089 D19 0.00254 0.00009 -0.00019 0.00364 0.00333 0.00586 D20 -3.13885 0.00012 -0.00102 0.00510 0.00416 -3.13469 D21 0.00599 -0.00018 0.00093 -0.00450 -0.00389 0.00210 D22 3.12864 0.00000 0.00087 0.00420 0.00483 3.13347 D23 -3.13539 -0.00015 0.00010 -0.00305 -0.00306 -3.13845 D24 -0.01275 0.00004 0.00004 0.00566 0.00566 -0.00709 D25 2.57381 -0.00009 -0.03288 -0.03458 -0.06713 2.50669 D26 -1.57490 -0.00081 -0.04084 -0.04402 -0.08488 -1.65978 D27 0.44130 0.00019 -0.02693 -0.02750 -0.05245 0.38886 D28 -0.54643 -0.00030 -0.03294 -0.04431 -0.07698 -0.62341 D29 1.58805 -0.00102 -0.04089 -0.05375 -0.09473 1.49331 D30 -2.67893 -0.00002 -0.02698 -0.03723 -0.06230 -2.74123 D31 1.65395 0.00038 0.01580 0.00123 0.01676 1.67071 D32 -2.52025 -0.00024 0.01293 -0.01058 0.00256 -2.51769 D33 -0.32926 -0.00099 0.01343 -0.02657 -0.01183 -0.34110 D34 -0.69879 0.00017 0.04949 0.01971 0.06932 -0.62947 D35 -2.78386 0.00006 0.05008 0.02347 0.07484 -2.70902 D36 1.32640 0.00061 0.04945 0.03511 0.08483 1.41123 D37 -1.28649 0.00062 -0.00478 0.03732 0.03277 -1.25372 D38 0.42208 0.00049 0.00188 0.02612 0.02705 0.44913 D39 0.40393 0.00007 -0.04279 0.01069 -0.03263 0.37130 D40 -0.83891 0.00021 -0.04010 -0.00141 -0.04319 -0.88210 Item Value Threshold Converged? Maximum Force 0.002544 0.000015 NO RMS Force 0.000661 0.000010 NO Maximum Displacement 0.092377 0.000060 NO RMS Displacement 0.029080 0.000040 NO Predicted change in Energy=-2.999046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.894372 2.480054 -2.395391 2 6 0 4.744132 3.162634 -2.124730 3 1 0 6.962451 2.745595 -2.477239 4 1 0 4.577058 4.212438 -1.976142 5 7 0 3.712252 2.216262 -2.039514 6 1 0 2.740389 2.424421 -1.840965 7 6 0 4.223795 0.982806 -2.254782 8 1 0 3.677335 0.060676 -2.250730 9 7 0 5.539129 1.123598 -2.472848 10 6 0 6.522814 0.033361 -2.747087 11 1 0 6.248303 -0.849364 -2.167069 12 1 0 6.515995 -0.181592 -3.818703 13 1 0 7.512420 0.435904 -2.461186 14 17 0 9.013811 2.136904 -2.300626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364633 0.000000 3 H 1.103633 2.284540 0.000000 4 H 2.216357 1.073350 2.844789 0.000000 5 N 2.226630 1.402732 3.321986 2.176378 0.000000 6 H 3.202825 2.154174 4.281799 2.566833 1.013543 7 C 2.247743 2.244842 3.264529 3.260822 1.352565 8 H 3.284748 3.282693 4.248774 4.256997 2.166190 9 N 1.404340 2.216050 2.157948 3.273107 2.172366 10 C 2.550478 3.652860 2.760853 4.673864 3.628357 11 H 3.355954 4.284910 3.678307 5.333981 3.980689 12 H 3.081654 4.146431 3.250734 5.144123 4.095875 13 H 2.607865 3.900216 2.374320 4.807684 4.217673 14 Cl 3.139687 4.394681 2.147038 4.908962 5.308578 6 7 8 9 10 6 H 0.000000 7 C 2.109500 0.000000 8 H 2.575473 1.071894 0.000000 9 N 3.150296 1.340701 2.155323 0.000000 10 C 4.565628 2.535606 2.888575 1.493807 0.000000 11 H 4.809311 2.731881 2.728561 2.118727 1.091321 12 H 4.995793 3.009294 3.251957 2.114027 1.092983 13 H 5.206838 3.340174 3.859141 2.089722 1.105939 14 Cl 6.296807 4.927301 5.726359 3.623516 3.290789 11 12 13 14 11 H 0.000000 12 H 1.801520 0.000000 13 H 1.826585 1.793605 0.000000 14 Cl 4.072306 3.730827 2.274501 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 0.300351 -0.709498 -0.193738 2 6 0 1.455910 -1.427706 -0.088446 3 1 0 -0.771901 -0.957647 -0.275608 4 1 0 1.621770 -2.487527 -0.125161 5 7 0 2.496681 -0.508980 0.112541 6 1 0 3.474298 -0.747418 0.233713 7 6 0 1.985196 0.743044 0.128398 8 1 0 2.537536 1.651448 0.265067 9 7 0 0.661275 0.640729 -0.056659 10 6 0 -0.325282 1.761418 -0.103779 11 1 0 -0.021878 2.534146 0.604613 12 1 0 -0.359919 2.153411 -1.123461 13 1 0 -1.305324 1.316422 0.150381 14 17 0 -2.810431 -0.387566 0.083804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805527 1.0725009 0.8711020 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 338.2939770197 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= 5.46D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001283 0.000153 0.001145 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) = -722.665698209 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.001261181 -0.001047245 -0.000766536 2 6 -0.000768682 0.000608930 0.000341551 3 1 -0.000531600 0.000130167 0.000760603 4 1 -0.000171342 -0.000021321 -0.000098530 5 7 0.000508640 0.001173747 -0.000020086 6 1 -0.000303974 -0.000626677 0.000050750 7 6 -0.000787733 0.000494767 -0.000268250 8 1 -0.000797508 -0.001302594 0.000002352 9 7 0.001608550 0.001056086 0.000722962 10 6 -0.000495282 -0.000321142 -0.000613658 11 1 -0.000264065 0.000258662 0.000117199 12 1 0.000127841 -0.000557435 0.000738240 13 1 0.000308036 -0.000174375 -0.001098198 14 17 0.000305937 0.000328430 0.000131600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608550 RMS 0.000658069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527295 RMS 0.000328705 Search for a local minimum. Step number 31 out of a maximum of 93 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 30 31 DE= -3.42D-04 DEPred=-3.00D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.5409D+00 8.6867D-01 Trust test= 1.14D+00 RLast= 2.90D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00246 0.00830 0.00989 0.01037 Eigenvalues --- 0.01168 0.01629 0.02135 0.02479 0.03280 Eigenvalues --- 0.04039 0.05591 0.06002 0.06337 0.08205 Eigenvalues --- 0.08386 0.10102 0.13230 0.16059 0.16296 Eigenvalues --- 0.17296 0.23739 0.25327 0.26734 0.27946 Eigenvalues --- 0.31011 0.32682 0.34099 0.36640 0.37149 Eigenvalues --- 0.37603 0.41705 0.46673 0.47996 0.54972 Eigenvalues --- 0.68446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 RFO step: Lambda=-2.34255602D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.45573 -1.45573 Iteration 1 RMS(Cart)= 0.03966947 RMS(Int)= 0.00251119 Iteration 2 RMS(Cart)= 0.00197192 RMS(Int)= 0.00122443 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00122441 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57878 0.00129 -0.00232 0.00161 -0.00076 2.57802 R2 2.08556 -0.00037 0.00551 -0.00296 0.00271 2.08827 R3 2.65382 -0.00034 -0.00232 0.00297 0.00081 2.65463 R4 2.02834 -0.00001 0.00019 -0.00022 -0.00002 2.02831 R5 2.65078 0.00001 0.00306 -0.00169 0.00158 2.65236 R6 4.05731 0.00017 -0.07914 0.04202 -0.03728 4.02003 R7 1.91532 0.00017 0.00018 -0.00010 0.00008 1.91540 R8 2.55598 0.00027 0.00333 -0.00386 -0.00034 2.55563 R9 2.02559 0.00153 -0.00019 -0.00015 -0.00034 2.02525 R10 2.53356 0.00124 -0.00120 0.00281 0.00151 2.53507 R11 2.82289 0.00022 0.01159 -0.00949 0.00233 2.82521 R12 2.06230 -0.00008 0.00429 -0.00270 0.00159 2.06389 R13 2.06544 -0.00067 0.01363 -0.01038 0.00422 2.06966 R14 2.08992 0.00014 -0.00430 0.01153 0.00876 2.09868 R15 7.05024 0.00018 0.14613 -0.01177 0.13268 7.18292 R16 4.29818 0.00025 0.02494 -0.06417 -0.03796 4.26023 A1 2.36044 0.00004 0.02441 -0.01852 0.00701 2.36745 A2 1.85549 -0.00005 0.00312 -0.00305 0.00006 1.85554 A3 2.06363 0.00001 -0.02612 0.02204 -0.00543 2.05820 A4 2.27559 0.00018 0.00341 -0.00285 0.00059 2.27618 A5 1.86987 -0.00005 -0.00159 0.00136 -0.00034 1.86953 A6 2.13761 -0.00013 -0.00159 0.00133 -0.00021 2.13740 A7 2.58744 0.00004 0.07408 -0.04720 0.02659 2.61402 A8 2.18794 0.00055 -0.00219 0.00194 -0.00031 2.18763 A9 1.90431 0.00019 -0.00115 0.00197 0.00093 1.90524 A10 2.19090 -0.00074 0.00329 -0.00383 -0.00059 2.19030 A11 2.20323 0.00007 -0.00130 0.00102 -0.00019 2.20304 A12 1.87671 -0.00018 -0.00001 -0.00096 -0.00115 1.87557 A13 2.20324 0.00011 0.00131 -0.00006 0.00133 2.20457 A14 1.91839 0.00008 -0.00030 0.00066 0.00051 1.91890 A15 2.15137 0.00029 -0.00551 0.00930 0.00253 2.15390 A16 2.21338 -0.00037 0.00597 -0.00996 -0.00299 2.21039 A17 1.90405 -0.00020 -0.00663 0.00169 -0.00441 1.89964 A18 1.89592 0.00043 -0.00398 0.00897 0.00471 1.90062 A19 1.85056 -0.00032 0.02269 -0.02840 -0.00974 1.84083 A20 1.93954 -0.00010 -0.01577 0.00635 -0.00984 1.92970 A21 1.96286 0.00023 -0.02602 0.01523 -0.01147 1.95139 A22 1.90776 -0.00004 0.03224 -0.00539 0.03086 1.93862 A23 1.01768 0.00003 -0.05891 -0.00511 -0.06403 0.95365 A24 2.64902 0.00002 -0.00238 0.04939 0.04462 2.69363 A25 1.05070 0.00009 -0.00259 0.01675 0.01127 1.06197 A26 1.13242 -0.00002 -0.01183 0.00517 -0.00827 1.12415 A27 0.36137 -0.00015 -0.02083 -0.01217 -0.03302 0.32835 D1 0.08346 0.00003 -0.01417 -0.00834 -0.02369 0.05977 D2 -3.04235 -0.00004 -0.02719 0.00281 -0.02637 -3.06873 D3 3.12770 0.00003 0.00138 -0.00057 0.00108 3.12878 D4 0.00188 -0.00004 -0.01164 0.01057 -0.00159 0.00029 D5 2.65202 0.00010 0.07231 0.03085 0.10432 2.75634 D6 -0.38349 0.00011 0.05355 0.02374 0.07708 -0.30641 D7 -0.00251 0.00007 0.01099 -0.00873 0.00307 0.00056 D8 -3.13431 -0.00004 -0.00131 -0.00859 -0.00910 3.13977 D9 3.06132 0.00007 0.02676 -0.00491 0.02343 3.08474 D10 -0.07048 -0.00004 0.01447 -0.00478 0.01125 -0.05923 D11 3.13314 0.00001 0.00085 0.00145 0.00260 3.13574 D12 -0.00068 -0.00001 0.00867 -0.00910 -0.00036 -0.00104 D13 0.00580 -0.00006 -0.01100 0.01156 0.00017 0.00597 D14 -3.12802 -0.00007 -0.00318 0.00101 -0.00279 -3.13081 D15 0.71538 -0.00026 -0.06479 -0.02787 -0.09444 0.62093 D16 0.31792 -0.00010 -0.04454 -0.01441 -0.06057 0.25734 D17 3.13966 0.00003 -0.00300 0.00264 -0.00047 3.13919 D18 -0.00089 0.00005 -0.00179 0.00364 0.00227 0.00138 D19 0.00586 0.00001 0.00484 -0.00797 -0.00344 0.00242 D20 -3.13469 0.00003 0.00605 -0.00697 -0.00070 -3.13539 D21 0.00210 -0.00007 -0.00566 0.00311 -0.00330 -0.00120 D22 3.13347 0.00004 0.00703 0.00311 0.00940 -3.14032 D23 -3.13845 -0.00005 -0.00445 0.00411 -0.00056 -3.13901 D24 -0.00709 0.00007 0.00824 0.00411 0.01214 0.00506 D25 2.50669 -0.00006 -0.09772 -0.01301 -0.10999 2.39670 D26 -1.65978 -0.00005 -0.12356 0.00123 -0.12177 -1.78155 D27 0.38886 -0.00004 -0.07635 -0.01561 -0.08853 0.30032 D28 -0.62341 -0.00019 -0.11206 -0.01294 -0.12428 -0.74768 D29 1.49331 -0.00017 -0.13791 0.00130 -0.13606 1.35725 D30 -2.74123 -0.00017 -0.09070 -0.01553 -0.10282 -2.84406 D31 1.67071 -0.00017 0.02439 0.00407 0.02880 1.69951 D32 -2.51769 -0.00020 0.00373 0.01580 0.02035 -2.49734 D33 -0.34110 -0.00001 -0.01722 0.03582 0.02077 -0.32032 D34 -0.62947 0.00004 0.10091 0.01511 0.11574 -0.51372 D35 -2.70902 0.00036 0.10894 0.02252 0.13332 -2.57570 D36 1.41123 0.00036 0.12349 0.00762 0.13153 1.54276 D37 -1.25372 0.00036 0.04770 -0.00309 0.04456 -1.20916 D38 0.44913 0.00021 0.03937 -0.02235 0.01632 0.46545 D39 0.37130 0.00010 -0.04751 -0.00922 -0.05828 0.31302 D40 -0.88210 -0.00013 -0.06287 -0.03882 -0.10315 -0.98525 Item Value Threshold Converged? Maximum Force 0.001527 0.000015 NO RMS Force 0.000329 0.000010 NO Maximum Displacement 0.134019 0.000060 NO RMS Displacement 0.040727 0.000040 NO Predicted change in Energy=-1.362527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.900865 2.478585 -2.354901 2 6 0 4.747412 3.161269 -2.100700 3 1 0 6.972726 2.737537 -2.427192 4 1 0 4.580089 4.209178 -1.939633 5 7 0 3.709558 2.217317 -2.058021 6 1 0 2.733554 2.426575 -1.881986 7 6 0 4.220363 0.985474 -2.282924 8 1 0 3.669627 0.066446 -2.308417 9 7 0 5.542377 1.124659 -2.463283 10 6 0 6.524635 0.032879 -2.743144 11 1 0 6.298903 -0.818676 -2.097609 12 1 0 6.446872 -0.252512 -3.797662 13 1 0 7.521999 0.467173 -2.519465 14 17 0 9.015277 2.147794 -2.352075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364231 0.000000 3 H 1.105066 2.288704 0.000000 4 H 2.216269 1.073337 2.850991 0.000000 5 N 2.226707 1.403570 3.324934 2.177005 0.000000 6 H 3.202844 2.154817 4.285385 2.567234 1.013588 7 C 2.249144 2.246124 3.265891 3.261828 1.352384 8 H 3.286183 3.283702 4.249624 4.257602 2.165766 9 N 1.404769 2.216126 2.156056 3.273295 2.171949 10 C 2.553684 3.654871 2.759672 4.676362 3.628474 11 H 3.331151 4.271662 3.634463 5.315882 3.990430 12 H 3.136650 4.173936 3.330931 5.181102 4.076677 13 H 2.588617 3.889968 2.337685 4.795169 4.220266 14 Cl 3.131931 4.393744 2.127311 4.908187 5.314316 6 7 8 9 10 6 H 0.000000 7 C 2.109057 0.000000 8 H 2.574546 1.071715 0.000000 9 N 3.149980 1.341500 2.156616 0.000000 10 C 4.565487 2.535530 2.888112 1.495038 0.000000 11 H 4.825957 2.758555 2.782260 2.117216 1.092161 12 H 4.963471 2.963846 3.167440 2.120207 1.095218 13 H 5.212949 3.350431 3.878904 2.086708 1.110575 14 Cl 6.305453 4.934265 5.736714 3.622182 3.290759 11 12 13 14 11 H 0.000000 12 H 1.797948 0.000000 13 H 1.824098 1.818689 0.000000 14 Cl 4.030308 3.801038 2.254415 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 0.295044 -0.713777 -0.146202 2 6 0 1.452920 -1.430948 -0.067992 3 1 0 -0.781381 -0.955551 -0.209650 4 1 0 1.618036 -2.491139 -0.095981 5 7 0 2.500282 -0.509123 0.084588 6 1 0 3.481569 -0.746297 0.175052 7 6 0 1.990751 0.743533 0.097665 8 1 0 2.548100 1.652904 0.202445 9 7 0 0.660443 0.638446 -0.039663 10 6 0 -0.323889 1.762928 -0.081744 11 1 0 -0.059948 2.491715 0.687685 12 1 0 -0.293620 2.223874 -1.074778 13 1 0 -1.313475 1.297839 0.112650 14 17 0 -2.812547 -0.385236 0.063396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975941 1.0721002 0.8695057 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 338.2841606920 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= 5.42D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001399 0.000335 0.000498 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) = -722.665820598 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.001394565 -0.002084855 -0.000921546 2 6 -0.001193208 0.000290324 0.000414592 3 1 -0.001002791 0.000768573 0.000863255 4 1 -0.000200519 -0.000014746 -0.000127587 5 7 0.000390387 0.001454063 -0.000016477 6 1 -0.000312243 -0.000567404 0.000067586 7 6 0.000041607 0.001441340 0.000223017 8 1 -0.000834286 -0.001461016 -0.000096784 9 7 0.000156590 0.000757100 -0.000476350 10 6 0.000083109 -0.000535544 0.000998417 11 1 -0.000018591 0.000437283 0.000251129 12 1 0.001590289 0.001330149 0.001965183 13 1 -0.001310063 -0.002259835 -0.003371245 14 17 0.001215153 0.000444567 0.000226808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371245 RMS 0.001083676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713171 RMS 0.000485408 Search for a local minimum. Step number 32 out of a maximum of 93 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 31 32 DE= -1.22D-04 DEPred=-1.36D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 2.5409D+00 1.3666D+00 Trust test= 8.98D-01 RLast= 4.56D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00280 0.00844 0.00988 0.01027 Eigenvalues --- 0.01165 0.01623 0.02136 0.02664 0.03106 Eigenvalues --- 0.04047 0.05472 0.05890 0.06573 0.08334 Eigenvalues --- 0.08794 0.09840 0.13210 0.16066 0.16293 Eigenvalues --- 0.17437 0.23724 0.25214 0.26667 0.28011 Eigenvalues --- 0.31025 0.32984 0.33987 0.36976 0.37288 Eigenvalues --- 0.37618 0.41641 0.46750 0.48012 0.54472 Eigenvalues --- 0.67150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 RFO step: Lambda=-1.68794479D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58180 1.37647 -0.95828 Iteration 1 RMS(Cart)= 0.01132112 RMS(Int)= 0.00095177 Iteration 2 RMS(Cart)= 0.00016171 RMS(Int)= 0.00093211 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00093211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57802 0.00158 -0.00121 0.00166 0.00041 2.57843 R2 2.08827 0.00001 0.00250 -0.00260 0.00014 2.08841 R3 2.65463 -0.00065 -0.00186 0.00130 -0.00046 2.65416 R4 2.02831 0.00000 0.00014 -0.00013 0.00001 2.02832 R5 2.65236 -0.00051 0.00135 -0.00155 0.00002 2.65238 R6 4.02003 0.00096 -0.03651 0.02486 -0.01161 4.00842 R7 1.91540 0.00020 0.00008 0.00006 0.00014 1.91554 R8 2.55563 0.00026 0.00234 -0.00261 -0.00009 2.55554 R9 2.02525 0.00168 0.00002 0.00075 0.00077 2.02601 R10 2.53507 0.00082 -0.00142 0.00242 0.00089 2.53596 R11 2.82521 0.00058 0.00666 -0.00575 0.00100 2.82621 R12 2.06389 -0.00019 0.00216 -0.00188 0.00028 2.06416 R13 2.06966 -0.00164 0.00721 -0.00922 -0.00106 2.06860 R14 2.09868 -0.00113 -0.00649 0.00273 -0.00486 2.09382 R15 7.18292 -0.00106 0.04071 -0.04537 -0.00466 7.17826 R16 4.26023 0.00171 0.03229 -0.02163 0.01032 4.27054 A1 2.36745 -0.00027 0.01313 -0.01289 0.00129 2.36873 A2 1.85554 -0.00007 0.00203 -0.00198 0.00004 1.85558 A3 2.05820 0.00035 -0.01492 0.01524 -0.00087 2.05733 A4 2.27618 0.00016 0.00200 -0.00175 0.00028 2.27646 A5 1.86953 0.00006 -0.00090 0.00105 0.00003 1.86956 A6 2.13740 -0.00021 -0.00096 0.00062 -0.00029 2.13711 A7 2.61402 -0.00003 0.03765 -0.02850 0.00853 2.62255 A8 2.18763 0.00064 -0.00131 0.00206 0.00070 2.18833 A9 1.90524 -0.00010 -0.00114 0.00110 0.00006 1.90530 A10 2.19030 -0.00054 0.00242 -0.00313 -0.00076 2.18954 A11 2.20304 -0.00007 -0.00078 0.00063 -0.00006 2.20298 A12 1.87557 0.00022 0.00047 -0.00042 -0.00013 1.87543 A13 2.20457 -0.00016 0.00030 -0.00021 0.00019 2.20476 A14 1.91890 -0.00011 -0.00041 0.00024 0.00000 1.91890 A15 2.15390 -0.00024 -0.00468 0.00785 0.00186 2.15576 A16 2.21039 0.00035 0.00518 -0.00809 -0.00187 2.20852 A17 1.89964 -0.00015 -0.00252 0.00004 -0.00232 1.89732 A18 1.90062 -0.00003 -0.00459 0.00423 0.00044 1.90106 A19 1.84083 0.00035 0.01901 -0.00878 0.00711 1.84794 A20 1.92970 0.00035 -0.00626 0.00721 0.00101 1.93071 A21 1.95139 -0.00002 -0.01234 0.01080 -0.00113 1.95027 A22 1.93862 -0.00050 0.00832 -0.01408 -0.00481 1.93382 A23 0.95365 0.00053 -0.01200 0.01451 0.00173 0.95538 A24 2.69363 -0.00007 -0.02023 0.01046 -0.01004 2.68360 A25 1.06197 -0.00019 -0.00642 0.01563 0.00653 1.06850 A26 1.12415 -0.00023 -0.00433 0.00907 0.00316 1.12731 A27 0.32835 -0.00022 0.00010 0.00128 0.00046 0.32880 D1 0.05977 0.00001 0.00058 -0.00695 -0.00742 0.05235 D2 -3.06873 -0.00009 -0.00687 -0.00073 -0.00933 -3.07805 D3 3.12878 0.00007 0.00045 0.00066 0.00138 3.13016 D4 0.00029 -0.00003 -0.00700 0.00688 -0.00053 -0.00024 D5 2.75634 0.00023 0.00397 0.04886 0.05378 2.81012 D6 -0.30641 0.00018 0.00301 0.04128 0.04419 -0.26222 D7 0.00056 0.00003 0.00595 -0.00596 0.00064 0.00120 D8 3.13977 0.00010 0.00294 -0.00542 -0.00170 3.13807 D9 3.08474 0.00005 0.00782 -0.00117 0.00769 3.09243 D10 -0.05923 0.00012 0.00482 -0.00063 0.00534 -0.05389 D11 3.13574 -0.00001 -0.00053 0.00141 0.00112 3.13686 D12 -0.00104 0.00001 0.00586 -0.00565 0.00025 -0.00078 D13 0.00597 -0.00010 -0.00731 0.00705 -0.00060 0.00536 D14 -3.13081 -0.00008 -0.00093 -0.00001 -0.00147 -3.13228 D15 0.62093 -0.00036 -0.00315 -0.04058 -0.04564 0.57529 D16 0.25734 -0.00015 -0.00399 -0.04112 -0.04595 0.21139 D17 3.13919 -0.00001 -0.00178 0.00185 -0.00002 3.13917 D18 0.00138 0.00001 -0.00213 0.00192 0.00015 0.00152 D19 0.00242 0.00001 0.00463 -0.00525 -0.00089 0.00153 D20 -3.13539 0.00002 0.00428 -0.00517 -0.00073 -3.13612 D21 -0.00120 -0.00002 -0.00235 0.00247 -0.00049 -0.00169 D22 -3.14032 -0.00009 0.00070 0.00188 0.00194 -3.13838 D23 -3.13901 -0.00001 -0.00270 0.00255 -0.00032 -3.13933 D24 0.00506 -0.00008 0.00034 0.00196 0.00211 0.00717 D25 2.39670 -0.00010 -0.01833 -0.00023 -0.01816 2.37854 D26 -1.78155 0.00021 -0.03041 0.01109 -0.01806 -1.79961 D27 0.30032 -0.00020 -0.01323 -0.00809 -0.01957 0.28075 D28 -0.74768 -0.00003 -0.02180 0.00042 -0.02090 -0.76858 D29 1.35725 0.00029 -0.03388 0.01174 -0.02080 1.33645 D30 -2.84406 -0.00012 -0.01670 -0.00744 -0.02231 -2.86637 D31 1.69951 0.00001 0.00402 -0.00573 -0.00148 1.69802 D32 -2.49734 0.00002 -0.00606 0.00133 -0.00345 -2.50079 D33 -0.32032 -0.00011 -0.02002 0.01037 -0.00764 -0.32796 D34 -0.51372 0.00044 0.01803 -0.00774 0.00984 -0.50388 D35 -2.57570 0.00042 0.01596 -0.00821 0.00894 -2.56676 D36 1.54276 0.00035 0.02629 -0.01510 0.01200 1.55476 D37 -1.20916 0.00008 0.01276 0.00728 0.01925 -1.18991 D38 0.46545 0.00012 0.01909 -0.01166 0.00940 0.47485 D39 0.31302 -0.00032 -0.00690 0.01804 0.00993 0.32295 D40 -0.98525 -0.00031 0.00175 -0.00467 -0.00136 -0.98661 Item Value Threshold Converged? Maximum Force 0.001713 0.000015 NO RMS Force 0.000485 0.000010 NO Maximum Displacement 0.060921 0.000060 NO RMS Displacement 0.011366 0.000040 NO Predicted change in Energy=-6.342828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.902648 2.478337 -2.340507 2 6 0 4.747582 3.161104 -2.092786 3 1 0 6.975019 2.736408 -2.409442 4 1 0 4.579496 4.208511 -1.929243 5 7 0 3.708337 2.218144 -2.064047 6 1 0 2.730708 2.427061 -1.896400 7 6 0 4.219658 0.986859 -2.290547 8 1 0 3.667838 0.068320 -2.325498 9 7 0 5.543860 1.125534 -2.458323 10 6 0 6.525398 0.032125 -2.737176 11 1 0 6.302658 -0.813865 -2.083093 12 1 0 6.441273 -0.260820 -3.788545 13 1 0 7.525076 0.461284 -2.527093 14 17 0 9.014706 2.154697 -2.384313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364446 0.000000 3 H 1.105140 2.289566 0.000000 4 H 2.216613 1.073341 2.852405 0.000000 5 N 2.226910 1.403578 3.325524 2.176844 0.000000 6 H 3.203289 2.155265 4.286384 2.567617 1.013662 7 C 2.249323 2.246143 3.266049 3.261758 1.352336 8 H 3.286758 3.284101 4.250081 4.257854 2.166042 9 N 1.404523 2.216128 2.155347 3.273328 2.172187 10 C 2.555214 3.656006 2.760927 4.677766 3.628720 11 H 3.326389 4.268341 3.628086 5.311988 3.990481 12 H 3.144823 4.177769 3.342184 5.186342 4.072848 13 H 2.595301 3.897707 2.343628 4.803704 4.227110 14 Cl 3.129148 4.393880 2.121164 4.908801 5.316403 6 7 8 9 10 6 H 0.000000 7 C 2.108674 0.000000 8 H 2.574101 1.072120 0.000000 9 N 3.150168 1.341973 2.157499 0.000000 10 C 4.565336 2.535238 2.887289 1.495566 0.000000 11 H 4.826726 2.761256 2.789137 2.116091 1.092308 12 H 4.957138 2.955719 3.152900 2.120570 1.094656 13 H 5.219963 3.355290 3.882440 2.090734 1.108002 14 Cl 6.308793 4.936104 5.739810 3.620970 3.290361 11 12 13 14 11 H 0.000000 12 H 1.798233 0.000000 13 H 1.821386 1.813098 0.000000 14 Cl 4.032158 3.798572 2.259874 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 0.293439 -0.715536 -0.125106 2 6 0 1.452846 -1.431814 -0.058524 3 1 0 -0.783711 -0.956878 -0.178370 4 1 0 1.618454 -2.492025 -0.082744 5 7 0 2.501920 -0.508554 0.072121 6 1 0 3.484838 -0.744029 0.149151 7 6 0 1.992155 0.743970 0.083847 8 1 0 2.550882 1.654534 0.174049 9 7 0 0.659543 0.637303 -0.033015 10 6 0 -0.323965 1.763366 -0.070578 11 1 0 -0.058027 2.486788 0.703420 12 1 0 -0.292706 2.229118 -1.060715 13 1 0 -1.315502 1.306283 0.118093 14 17 0 -2.813018 -0.384997 0.054444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4038494 1.0719973 0.8689523 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 338.2759946478 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= 5.41D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000018 0.000044 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) = -722.665885929 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.001092562 -0.002061600 -0.000744707 2 6 -0.001121831 0.000231433 0.000325318 3 1 -0.000851242 0.000904130 0.000712419 4 1 -0.000162416 -0.000014423 -0.000110162 5 7 0.000394934 0.001325160 -0.000014334 6 1 -0.000251738 -0.000499578 0.000065646 7 6 0.000230046 0.001215057 0.000243365 8 1 -0.000667917 -0.001214309 -0.000109262 9 7 0.000311593 0.000645016 -0.000598079 10 6 -0.000998218 -0.001422647 0.000983050 11 1 0.000067496 0.000335935 0.000054841 12 1 0.001222525 0.001137341 0.001607373 13 1 -0.000713474 -0.000965037 -0.002682385 14 17 0.001447681 0.000383525 0.000266917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682385 RMS 0.000932926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577842 RMS 0.000398156 Search for a local minimum. Step number 33 out of a maximum of 93 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 31 32 33 DE= -6.53D-05 DEPred=-6.34D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.5409D+00 3.4545D-01 Trust test= 1.03D+00 RLast= 1.15D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00306 0.00888 0.01007 0.01089 Eigenvalues --- 0.01248 0.01652 0.02136 0.02719 0.03131 Eigenvalues --- 0.04124 0.05488 0.06010 0.06310 0.08356 Eigenvalues --- 0.08898 0.09979 0.13280 0.16068 0.16280 Eigenvalues --- 0.16921 0.23703 0.25117 0.26664 0.27810 Eigenvalues --- 0.31192 0.32554 0.34467 0.36739 0.37160 Eigenvalues --- 0.37601 0.41792 0.46712 0.47946 0.52596 Eigenvalues --- 0.64114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 RFO step: Lambda=-1.46709736D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.98854 -1.36914 -1.05204 0.43264 Iteration 1 RMS(Cart)= 0.03388045 RMS(Int)= 0.00133988 Iteration 2 RMS(Cart)= 0.00116666 RMS(Int)= 0.00066418 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00066418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57843 0.00138 0.00103 0.00028 0.00122 2.57965 R2 2.08841 0.00016 0.00032 0.00035 0.00042 2.08883 R3 2.65416 -0.00056 0.00027 -0.00260 -0.00263 2.65153 R4 2.02832 -0.00001 -0.00006 0.00000 -0.00006 2.02826 R5 2.65238 -0.00056 0.00010 -0.00145 -0.00114 2.65123 R6 4.00842 0.00094 -0.02267 0.02121 -0.00173 4.00669 R7 1.91554 0.00015 0.00028 0.00008 0.00036 1.91590 R8 2.55554 0.00022 -0.00138 0.00111 -0.00007 2.55548 R9 2.02601 0.00139 0.00137 0.00029 0.00166 2.02767 R10 2.53596 0.00048 0.00307 -0.00234 0.00066 2.53662 R11 2.82621 0.00020 -0.00002 0.00123 0.00139 2.82760 R12 2.06416 -0.00024 0.00026 -0.00084 -0.00058 2.06359 R13 2.06860 -0.00158 -0.00355 -0.00099 -0.00456 2.06404 R14 2.09382 -0.00026 -0.00297 0.00066 -0.00097 2.09284 R15 7.17826 -0.00047 0.02949 -0.00226 0.02654 7.20480 R16 4.27054 0.00128 -0.01041 0.00425 -0.00534 4.26521 A1 2.36873 -0.00036 -0.00035 -0.00261 -0.00185 2.36689 A2 1.85558 -0.00008 -0.00082 0.00113 0.00050 1.85608 A3 2.05733 0.00044 0.00268 0.00137 0.00235 2.05968 A4 2.27646 0.00014 -0.00009 0.00025 0.00027 2.27673 A5 1.86956 0.00003 0.00032 -0.00030 -0.00017 1.86939 A6 2.13711 -0.00017 -0.00024 0.00008 -0.00006 2.13705 A7 2.62255 -0.00020 0.01141 0.00135 0.01005 2.63261 A8 2.18833 0.00056 0.00185 0.00053 0.00234 2.19068 A9 1.90530 -0.00009 0.00104 -0.00146 -0.00036 1.90494 A10 2.18954 -0.00047 -0.00286 0.00092 -0.00198 2.18757 A11 2.20298 -0.00005 0.00016 -0.00032 -0.00008 2.20291 A12 1.87543 0.00024 -0.00097 0.00147 0.00033 1.87577 A13 2.20476 -0.00018 0.00081 -0.00114 -0.00025 2.20451 A14 1.91890 -0.00010 0.00040 -0.00083 -0.00030 1.91860 A15 2.15576 -0.00009 0.00690 -0.00321 0.00256 2.15832 A16 2.20852 0.00018 -0.00734 0.00408 -0.00226 2.20626 A17 1.89732 0.00005 -0.00537 0.00629 0.00125 1.89857 A18 1.90106 -0.00002 0.00497 -0.00625 -0.00116 1.89990 A19 1.84794 0.00002 0.00137 0.00388 0.00420 1.85214 A20 1.93071 0.00029 0.00059 0.00154 0.00178 1.93249 A21 1.95027 0.00012 -0.00161 0.00079 -0.00140 1.94887 A22 1.93382 -0.00047 -0.00003 -0.00613 -0.00450 1.92932 A23 0.95538 0.00054 -0.01871 0.00507 -0.01335 0.94203 A24 2.68360 0.00020 0.00839 0.00505 0.01176 2.69536 A25 1.06850 -0.00022 0.02074 -0.00345 0.01565 1.08415 A26 1.12731 -0.00026 0.00467 -0.00520 -0.00142 1.12588 A27 0.32880 -0.00024 -0.01336 -0.00080 -0.01346 0.31534 D1 0.05235 -0.00001 -0.02522 0.00459 -0.02067 0.03168 D2 -3.07805 -0.00008 -0.02680 0.00152 -0.02540 -3.10345 D3 3.13016 0.00007 0.00300 0.00250 0.00547 3.13563 D4 -0.00024 0.00000 0.00142 -0.00058 0.00074 0.00050 D5 2.81012 0.00019 0.15007 -0.00046 0.14992 2.96004 D6 -0.26222 0.00012 0.11970 0.00184 0.12158 -0.14064 D7 0.00120 0.00001 -0.00008 -0.00048 -0.00044 0.00076 D8 3.13807 0.00008 -0.00863 0.00910 0.00053 3.13859 D9 3.09243 0.00003 0.02184 -0.00231 0.02010 3.11253 D10 -0.05389 0.00011 0.01329 0.00728 0.02107 -0.03282 D11 3.13686 -0.00002 0.00359 -0.00042 0.00322 3.14008 D12 -0.00078 0.00000 -0.00229 0.00144 -0.00080 -0.00159 D13 0.00536 -0.00009 0.00217 -0.00319 -0.00105 0.00431 D14 -3.13228 -0.00007 -0.00371 -0.00133 -0.00507 -3.13735 D15 0.57529 -0.00034 -0.13001 -0.00368 -0.13376 0.44153 D16 0.21139 -0.00012 -0.11566 -0.00393 -0.12010 0.09129 D17 3.13917 0.00000 0.00056 0.00057 0.00108 3.14025 D18 0.00152 0.00000 0.00223 -0.00174 0.00052 0.00205 D19 0.00153 0.00001 -0.00535 0.00243 -0.00294 -0.00141 D20 -3.13612 0.00002 -0.00368 0.00013 -0.00350 -3.13962 D21 -0.00169 -0.00001 -0.00133 0.00138 -0.00006 -0.00174 D22 -3.13838 -0.00008 0.00759 -0.00854 -0.00107 -3.13945 D23 -3.13933 0.00000 0.00034 -0.00093 -0.00062 -3.13995 D24 0.00717 -0.00007 0.00927 -0.01085 -0.00163 0.00553 D25 2.37854 -0.00008 -0.07519 -0.00438 -0.07949 2.29906 D26 -1.79961 0.00029 -0.07462 -0.00247 -0.07727 -1.87689 D27 0.28075 -0.00026 -0.07107 -0.01078 -0.08085 0.19990 D28 -0.76858 0.00000 -0.08523 0.00682 -0.07835 -0.84692 D29 1.33645 0.00037 -0.08465 0.00873 -0.07613 1.26032 D30 -2.86637 -0.00018 -0.08111 0.00042 -0.07971 -2.94608 D31 1.69802 -0.00011 0.00763 0.00179 0.00885 1.70687 D32 -2.50079 0.00012 0.00464 0.00654 0.01073 -2.49005 D33 -0.32796 0.00014 0.00280 0.00426 0.00699 -0.32096 D34 -0.50388 0.00042 0.06127 0.00771 0.06901 -0.43488 D35 -2.56676 0.00027 0.06797 -0.00263 0.06571 -2.50105 D36 1.55476 0.00016 0.06863 -0.00069 0.06770 1.62246 D37 -1.18991 0.00000 0.05170 0.00127 0.05354 -1.13637 D38 0.47485 0.00003 0.01709 -0.00438 0.01149 0.48633 D39 0.32295 -0.00029 -0.00224 -0.00268 -0.00549 0.31745 D40 -0.98661 -0.00029 -0.04791 -0.00682 -0.05619 -1.04281 Item Value Threshold Converged? Maximum Force 0.001578 0.000015 NO RMS Force 0.000398 0.000010 NO Maximum Displacement 0.150601 0.000060 NO RMS Displacement 0.034106 0.000040 NO Predicted change in Energy=-8.166066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.906307 2.473824 -2.300509 2 6 0 4.748246 3.158647 -2.069447 3 1 0 6.979250 2.733167 -2.358432 4 1 0 4.580423 4.204623 -1.896945 5 7 0 3.704877 2.220785 -2.080774 6 1 0 2.723415 2.429834 -1.936105 7 6 0 4.216328 0.991186 -2.315769 8 1 0 3.661095 0.075264 -2.379973 9 7 0 5.545126 1.126191 -2.449531 10 6 0 6.526241 0.029836 -2.722180 11 1 0 6.333563 -0.794064 -2.031867 12 1 0 6.410288 -0.298244 -3.757511 13 1 0 7.530365 0.469412 -2.563962 14 17 0 9.018733 2.163237 -2.464008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365092 0.000000 3 H 1.105360 2.289525 0.000000 4 H 2.217318 1.073307 2.851759 0.000000 5 N 2.226793 1.402973 3.325831 2.176233 0.000000 6 H 3.203986 2.156129 4.287483 2.569025 1.013853 7 C 2.248216 2.245328 3.266505 3.261005 1.352301 8 H 3.286394 3.284140 4.251479 4.257944 2.166725 9 N 1.403130 2.215933 2.155779 3.273033 2.172702 10 C 2.556404 3.657428 2.765054 4.679323 3.629291 11 H 3.306631 4.258940 3.600683 5.298923 4.000212 12 H 3.171942 4.190709 3.386827 5.204415 4.059089 13 H 2.593192 3.900861 2.338922 4.806129 4.234990 14 Cl 3.132154 4.402678 2.120249 4.918070 5.327968 6 7 8 9 10 6 H 0.000000 7 C 2.107757 0.000000 8 H 2.572987 1.072996 0.000000 9 N 3.150419 1.342320 2.158440 0.000000 10 C 4.565018 2.534770 2.885868 1.496302 0.000000 11 H 4.841060 2.783955 2.831783 2.117418 1.092003 12 H 4.934872 2.924844 3.097609 2.118569 1.092242 13 H 5.229171 3.364029 3.893643 2.094189 1.107486 14 Cl 6.323036 4.945581 5.750738 3.625137 3.290983 11 12 13 14 11 H 0.000000 12 H 1.797101 0.000000 13 H 1.819844 1.807880 0.000000 14 Cl 4.017775 3.812614 2.257050 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 0.293732 -0.718489 -0.069374 2 6 0 1.456577 -1.432588 -0.032895 3 1 0 -0.783614 -0.964224 -0.096954 4 1 0 1.623377 -2.492761 -0.046984 5 7 0 2.507661 -0.506210 0.040459 6 1 0 3.494075 -0.736722 0.082290 7 6 0 1.995990 0.745539 0.046464 8 1 0 2.556285 1.659231 0.097012 9 7 0 0.659777 0.635079 -0.018016 10 6 0 -0.324528 1.761846 -0.039440 11 1 0 -0.077012 2.460173 0.762772 12 1 0 -0.273682 2.256560 -1.011893 13 1 0 -1.320964 1.302589 0.111302 14 17 0 -2.818892 -0.383811 0.030401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4241031 1.0685380 0.8660711 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 338.1623595335 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= 5.41D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000583 0.000140 -0.000080 Ang= -0.07 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.666005062 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000945451 -0.000933348 -0.000406023 2 6 -0.000675602 0.000306488 0.000239295 3 1 -0.000807320 0.000669428 0.000300719 4 1 -0.000091779 0.000003615 -0.000015166 5 7 0.000208001 0.000791908 -0.000199746 6 1 -0.000071442 -0.000295597 0.000064385 7 6 -0.000096924 0.000419182 0.000268495 8 1 -0.000343503 -0.000667992 -0.000086361 9 7 0.000304746 0.000036571 -0.000218230 10 6 -0.000797887 -0.000979749 0.001343530 11 1 0.000029423 0.000230670 0.000176648 12 1 0.000756140 0.000470051 0.000080105 13 1 -0.000835631 -0.000500098 -0.001897908 14 17 0.001476327 0.000448870 0.000350256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897908 RMS 0.000633476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968337 RMS 0.000241363 Search for a local minimum. Step number 34 out of a maximum of 93 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 32 33 34 DE= -1.19D-04 DEPred=-8.17D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.5409D+00 1.0837D+00 Trust test= 1.46D+00 RLast= 3.61D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00333 0.00884 0.01009 0.01077 Eigenvalues --- 0.01263 0.01642 0.02138 0.02505 0.03063 Eigenvalues --- 0.04140 0.05329 0.05775 0.06007 0.07640 Eigenvalues --- 0.08940 0.10045 0.13256 0.16020 0.16143 Eigenvalues --- 0.16478 0.23698 0.25087 0.26663 0.28217 Eigenvalues --- 0.31234 0.32241 0.33723 0.36768 0.37176 Eigenvalues --- 0.37583 0.41863 0.46402 0.47889 0.51554 Eigenvalues --- 0.62836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 RFO step: Lambda=-9.00672137D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64035 -0.59649 0.08971 -0.08942 -0.04415 Iteration 1 RMS(Cart)= 0.02675077 RMS(Int)= 0.00112760 Iteration 2 RMS(Cart)= 0.00067434 RMS(Int)= 0.00087905 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00087905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57965 0.00087 0.00063 0.00030 0.00084 2.58049 R2 2.08883 0.00000 0.00080 -0.00120 -0.00039 2.08844 R3 2.65153 0.00005 -0.00167 0.00095 -0.00095 2.65058 R4 2.02826 0.00002 -0.00004 0.00003 -0.00001 2.02824 R5 2.65123 -0.00021 -0.00043 -0.00010 -0.00024 2.65100 R6 4.00669 0.00076 -0.00900 0.01350 0.00444 4.01113 R7 1.91590 0.00002 0.00025 -0.00008 0.00017 1.91608 R8 2.55548 0.00023 0.00001 -0.00047 -0.00020 2.55528 R9 2.02767 0.00075 0.00104 -0.00034 0.00070 2.02837 R10 2.53662 0.00039 0.00062 0.00082 0.00132 2.53793 R11 2.82760 -0.00002 0.00160 -0.00076 0.00092 2.82852 R12 2.06359 -0.00007 -0.00002 -0.00042 -0.00044 2.06315 R13 2.06404 -0.00036 -0.00199 -0.00061 -0.00222 2.06182 R14 2.09284 -0.00018 0.00020 -0.00264 -0.00180 2.09104 R15 7.20480 0.00006 0.03894 0.00484 0.04312 7.24792 R16 4.26521 0.00097 -0.00728 0.01565 0.00891 4.27412 A1 2.36689 -0.00025 0.00055 -0.00445 -0.00257 2.36432 A2 1.85608 -0.00009 0.00042 -0.00034 0.00022 1.85630 A3 2.05968 0.00035 -0.00005 0.00471 0.00276 2.06243 A4 2.27673 0.00009 0.00037 -0.00059 -0.00013 2.27660 A5 1.86939 -0.00001 -0.00020 -0.00012 -0.00054 1.86885 A6 2.13705 -0.00009 -0.00013 0.00070 0.00068 2.13773 A7 2.63261 -0.00028 0.01261 -0.00571 0.00370 2.63631 A8 2.19068 0.00024 0.00142 -0.00009 0.00128 2.19196 A9 1.90494 0.00009 -0.00014 0.00089 0.00085 1.90579 A10 2.18757 -0.00033 -0.00128 -0.00080 -0.00213 2.18544 A11 2.20291 0.00004 -0.00012 0.00059 0.00060 2.20351 A12 1.87577 0.00004 0.00005 -0.00060 -0.00080 1.87496 A13 2.20451 -0.00008 0.00006 0.00001 0.00020 2.20471 A14 1.91860 -0.00003 -0.00013 0.00017 0.00028 1.91887 A15 2.15832 -0.00004 0.00189 0.00162 0.00183 2.16014 A16 2.20626 0.00007 -0.00175 -0.00177 -0.00210 2.20417 A17 1.89857 -0.00002 -0.00009 -0.00040 -0.00009 1.89848 A18 1.89990 0.00005 -0.00021 0.00137 0.00169 1.90160 A19 1.85214 -0.00004 0.00239 0.00057 0.00054 1.85268 A20 1.93249 0.00031 -0.00061 0.00361 0.00268 1.93516 A21 1.94887 0.00009 -0.00326 0.00176 -0.00189 1.94698 A22 1.92932 -0.00040 0.00201 -0.00695 -0.00290 1.92642 A23 0.94203 0.00037 -0.01882 0.00420 -0.01481 0.92721 A24 2.69536 0.00017 0.01298 0.00007 0.01099 2.70635 A25 1.08415 -0.00004 0.01174 0.00037 0.00937 1.09352 A26 1.12588 -0.00011 -0.00224 0.00022 -0.00326 1.12262 A27 0.31534 -0.00008 -0.01364 -0.00127 -0.01452 0.30082 D1 0.03168 -0.00002 -0.01715 0.00177 -0.01596 0.01572 D2 -3.10345 -0.00007 -0.02102 0.00347 -0.01854 -3.12199 D3 3.13563 0.00001 0.00375 -0.00076 0.00311 3.13874 D4 0.00050 -0.00004 -0.00012 0.00094 0.00054 0.00103 D5 2.96004 0.00008 0.11449 -0.00232 0.11289 3.07294 D6 -0.14064 0.00006 0.09171 0.00054 0.09219 -0.04845 D7 0.00076 0.00002 0.00049 -0.00182 -0.00090 -0.00014 D8 3.13859 0.00003 -0.00099 0.00200 0.00143 3.14003 D9 3.11253 0.00003 0.01715 -0.00403 0.01415 3.12668 D10 -0.03282 0.00004 0.01567 -0.00021 0.01648 -0.01633 D11 3.14008 -0.00001 0.00249 -0.00121 0.00144 3.14152 D12 -0.00159 0.00005 -0.00029 0.00022 -0.00001 -0.00160 D13 0.00431 -0.00006 -0.00101 0.00033 -0.00088 0.00343 D14 -3.13735 0.00001 -0.00378 0.00176 -0.00233 -3.13969 D15 0.44153 -0.00010 -0.10223 -0.00054 -0.10361 0.33793 D16 0.09129 -0.00004 -0.08837 0.00092 -0.08829 0.00299 D17 3.14025 -0.00002 0.00054 0.00069 0.00116 3.14142 D18 0.00205 -0.00004 0.00059 -0.00135 -0.00054 0.00151 D19 -0.00141 0.00005 -0.00224 0.00212 -0.00028 -0.00170 D20 -3.13962 0.00003 -0.00219 0.00008 -0.00199 3.14158 D21 -0.00174 0.00001 -0.00067 0.00196 0.00089 -0.00085 D22 -3.13945 0.00000 0.00087 -0.00200 -0.00152 -3.14097 D23 -3.13995 -0.00001 -0.00062 -0.00008 -0.00082 -3.14076 D24 0.00553 -0.00002 0.00092 -0.00404 -0.00323 0.00230 D25 2.29906 -0.00006 -0.06935 0.00039 -0.06868 2.23038 D26 -1.87689 0.00033 -0.07029 0.00535 -0.06446 -1.94135 D27 0.19990 -0.00013 -0.06677 -0.00181 -0.06670 0.13320 D28 -0.84692 -0.00005 -0.07108 0.00485 -0.06595 -0.91288 D29 1.26032 0.00035 -0.07202 0.00982 -0.06174 1.19858 D30 -2.94608 -0.00012 -0.06851 0.00266 -0.06398 -3.01006 D31 1.70687 -0.00010 0.01019 -0.00223 0.00745 1.71432 D32 -2.49005 0.00009 0.00955 0.00033 0.01004 -2.48001 D33 -0.32096 0.00014 0.00640 0.00020 0.00745 -0.31351 D34 -0.43488 0.00022 0.06314 0.00925 0.07213 -0.36274 D35 -2.50105 0.00023 0.06358 0.00842 0.07293 -2.42812 D36 1.62246 0.00005 0.06519 0.00755 0.07293 1.69539 D37 -1.13637 0.00003 0.04253 0.00005 0.04264 -1.09372 D38 0.48633 -0.00017 0.01114 0.00050 0.01130 0.49763 D39 0.31745 -0.00016 -0.01231 -0.00847 -0.02185 0.29560 D40 -1.04281 -0.00037 -0.05173 -0.00879 -0.06117 -1.10398 Item Value Threshold Converged? Maximum Force 0.000968 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.106697 0.000060 NO RMS Displacement 0.026913 0.000040 NO Predicted change in Energy=-4.756746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.909270 2.469473 -2.270567 2 6 0 4.749653 3.156482 -2.051479 3 1 0 6.982149 2.730089 -2.319258 4 1 0 4.582966 4.201202 -1.870507 5 7 0 3.703416 2.222909 -2.093981 6 1 0 2.719744 2.432735 -1.965736 7 6 0 4.213567 0.994186 -2.335683 8 1 0 3.655812 0.081266 -2.422895 9 7 0 5.545680 1.125978 -2.444308 10 6 0 6.525738 0.026814 -2.712091 11 1 0 6.360000 -0.775329 -1.990247 12 1 0 6.384626 -0.333010 -3.732406 13 1 0 7.530605 0.475702 -2.597385 14 17 0 9.021032 2.175200 -2.520469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365537 0.000000 3 H 1.105153 2.288570 0.000000 4 H 2.217660 1.073301 2.849847 0.000000 5 N 2.226605 1.402847 3.325369 2.176509 0.000000 6 H 3.204270 2.156779 4.287364 2.570630 1.013944 7 C 2.248582 2.245815 3.267825 3.261563 1.352196 8 H 3.287067 3.285026 4.253414 4.258945 2.167276 9 N 1.402627 2.216060 2.156909 3.273083 2.172539 10 C 2.557647 3.658649 2.769536 4.680613 3.629104 11 H 3.287929 4.249248 3.575371 5.285646 4.007198 12 H 3.196380 4.204189 3.425872 5.222233 4.050438 13 H 2.590495 3.901063 2.336755 4.805859 4.237160 14 Cl 3.135620 4.407668 2.122600 4.921743 5.334905 6 7 8 9 10 6 H 0.000000 7 C 2.106606 0.000000 8 H 2.571890 1.073368 0.000000 9 N 3.150009 1.343017 2.159510 0.000000 10 C 4.564109 2.534488 2.884974 1.496791 0.000000 11 H 4.852189 2.803156 2.869421 2.117606 1.091770 12 H 4.919535 2.902720 3.054975 2.119356 1.091068 13 H 5.231954 3.367500 3.898724 2.094330 1.106533 14 Cl 6.330898 4.953853 5.760179 3.631079 3.298298 11 12 13 14 11 H 0.000000 12 H 1.797602 0.000000 13 H 1.817694 1.804316 0.000000 14 Cl 4.008472 3.835433 2.261766 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 0.293235 -0.718817 -0.028280 2 6 0 1.456240 -1.434293 -0.013970 3 1 0 -0.783838 -0.966218 -0.036572 4 1 0 1.621313 -2.494809 -0.019552 5 7 0 2.509386 -0.508052 0.016694 6 1 0 3.496861 -0.737629 0.033152 7 6 0 1.999884 0.744480 0.018945 8 1 0 2.562325 1.658455 0.039687 9 7 0 0.661645 0.634401 -0.007370 10 6 0 -0.320176 1.764152 -0.015947 11 1 0 -0.089220 2.436707 0.812480 12 1 0 -0.251254 2.286305 -0.971476 13 1 0 -1.319788 1.304112 0.100479 14 17 0 -2.824042 -0.382618 0.012473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4244636 1.0659145 0.8638508 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 337.9857583238 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= 5.42D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000689 0.000132 0.000449 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) = -722.666073191 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.000565452 -0.000519014 -0.000170741 2 6 -0.000431205 -0.000041982 0.000164959 3 1 -0.000577935 0.000440181 -0.000060942 4 1 -0.000123268 -0.000013045 0.000022810 5 7 -0.000200235 0.000619491 -0.000160148 6 1 0.000001578 -0.000091753 0.000063598 7 6 0.000447051 0.000588526 0.000116353 8 1 -0.000200104 -0.000427244 -0.000051667 9 7 0.000074077 -0.000499147 -0.000129746 10 6 -0.000602473 -0.000386247 0.001525939 11 1 0.000086418 0.000052177 0.000141011 12 1 0.000188054 0.000110990 -0.000563848 13 1 -0.000405036 -0.000175117 -0.001287176 14 17 0.001177625 0.000342182 0.000389600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525939 RMS 0.000479150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585987 RMS 0.000171721 Search for a local minimum. Step number 35 out of a maximum of 93 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 34 35 DE= -6.81D-05 DEPred=-4.76D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 2.5409D+00 9.0682D-01 Trust test= 1.43D+00 RLast= 3.02D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00354 0.00883 0.01014 0.01089 Eigenvalues --- 0.01258 0.01634 0.02137 0.02263 0.02981 Eigenvalues --- 0.04052 0.04810 0.05534 0.05992 0.07206 Eigenvalues --- 0.09048 0.09794 0.13241 0.15819 0.16093 Eigenvalues --- 0.16457 0.23673 0.25517 0.26606 0.28254 Eigenvalues --- 0.31387 0.32136 0.34165 0.36778 0.37184 Eigenvalues --- 0.37644 0.41960 0.46207 0.47873 0.51158 Eigenvalues --- 0.62222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 RFO step: Lambda=-6.68695448D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38262 -2.00000 0.13716 0.58924 0.00639 RFO-DIIS coefs: -0.11542 Iteration 1 RMS(Cart)= 0.03464413 RMS(Int)= 0.00173267 Iteration 2 RMS(Cart)= 0.00128773 RMS(Int)= 0.00099074 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00099074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58049 0.00059 -0.00005 0.00083 0.00081 2.58130 R2 2.08844 0.00004 -0.00013 -0.00023 -0.00003 2.08840 R3 2.65058 0.00007 0.00044 -0.00099 -0.00037 2.65021 R4 2.02824 0.00001 0.00003 -0.00004 -0.00001 2.02824 R5 2.65100 -0.00030 0.00078 -0.00166 -0.00086 2.65013 R6 4.01113 0.00057 0.00245 0.00830 0.01104 4.02217 R7 1.91608 -0.00001 -0.00003 0.00016 0.00013 1.91621 R8 2.55528 0.00024 0.00004 -0.00006 -0.00004 2.55524 R9 2.02837 0.00047 -0.00047 0.00092 0.00045 2.02882 R10 2.53793 0.00000 0.00106 -0.00124 -0.00022 2.53772 R11 2.82852 -0.00019 0.00111 -0.00089 0.00009 2.82862 R12 2.06315 0.00004 0.00013 -0.00029 -0.00017 2.06298 R13 2.06182 0.00024 0.00180 -0.00160 0.00069 2.06251 R14 2.09104 0.00004 0.00106 -0.00149 0.00109 2.09213 R15 7.24792 0.00029 0.07153 0.03384 0.10383 7.35175 R16 4.27412 0.00052 0.00850 0.01183 0.02153 4.29565 A1 2.36432 -0.00015 -0.00033 -0.00319 -0.00374 2.36058 A2 1.85630 -0.00006 0.00023 -0.00020 -0.00011 1.85619 A3 2.06243 0.00021 0.00011 0.00358 0.00397 2.06641 A4 2.27660 0.00008 -0.00015 0.00022 0.00003 2.27663 A5 1.86885 0.00009 -0.00081 0.00107 0.00032 1.86917 A6 2.13773 -0.00017 0.00097 -0.00128 -0.00035 2.13738 A7 2.63631 -0.00018 0.00359 0.00116 0.00488 2.64119 A8 2.19196 0.00015 -0.00022 0.00052 0.00030 2.19226 A9 1.90579 -0.00015 0.00137 -0.00194 -0.00054 1.90525 A10 2.18544 0.00000 -0.00117 0.00141 0.00024 2.18568 A11 2.20351 -0.00008 0.00078 -0.00085 -0.00005 2.20346 A12 1.87496 0.00027 -0.00138 0.00219 0.00079 1.87576 A13 2.20471 -0.00019 0.00060 -0.00135 -0.00074 2.20397 A14 1.91887 -0.00016 0.00060 -0.00112 -0.00046 1.91841 A15 2.16014 -0.00004 -0.00011 -0.00095 -0.00123 2.15892 A16 2.20417 0.00019 -0.00046 0.00207 0.00169 2.20585 A17 1.89848 0.00007 -0.00079 0.00333 0.00281 1.90129 A18 1.90160 -0.00011 0.00304 -0.00366 -0.00122 1.90038 A19 1.85268 0.00005 -0.00452 0.00243 -0.00423 1.84845 A20 1.93516 0.00023 -0.00021 0.00313 0.00262 1.93778 A21 1.94698 0.00001 -0.00452 -0.00058 -0.00616 1.94082 A22 1.92642 -0.00027 0.00700 -0.00468 0.00591 1.93233 A23 0.92721 0.00021 -0.02472 -0.00953 -0.03413 0.89309 A24 2.70635 0.00008 0.01743 0.00768 0.02154 2.72789 A25 1.09352 -0.00006 0.00118 0.00207 0.00239 1.09592 A26 1.12262 -0.00009 -0.00698 -0.00356 -0.01011 1.11251 A27 0.30082 0.00002 -0.01723 -0.01126 -0.02755 0.27327 D1 0.01572 -0.00002 -0.00946 -0.01005 -0.02042 -0.00471 D2 -3.12199 -0.00007 -0.01050 -0.01289 -0.02492 3.13627 D3 3.13874 -0.00002 0.00049 0.00308 0.00375 -3.14069 D4 0.00103 -0.00007 -0.00056 0.00024 -0.00075 0.00029 D5 3.07294 0.00002 0.05481 0.06864 0.12447 -3.08577 D6 -0.04845 0.00002 0.04383 0.05439 0.09815 0.04970 D7 -0.00014 0.00005 -0.00007 -0.00014 0.00045 0.00031 D8 3.14003 0.00002 0.00138 -0.00160 0.00038 3.14040 D9 3.12668 0.00004 0.00815 0.01023 0.01971 -3.13680 D10 -0.01633 0.00002 0.00959 0.00877 0.01964 0.00330 D11 3.14152 0.00000 -0.00019 0.00096 0.00100 -3.14066 D12 -0.00160 0.00007 0.00100 -0.00026 0.00081 -0.00079 D13 0.00343 -0.00005 -0.00113 -0.00160 -0.00306 0.00038 D14 -3.13969 0.00002 0.00006 -0.00282 -0.00325 3.14025 D15 0.33793 0.00004 -0.05419 -0.06031 -0.11508 0.22284 D16 0.00299 0.00000 -0.03600 -0.04836 -0.08581 -0.08282 D17 3.14142 -0.00003 0.00066 0.00006 0.00063 -3.14114 D18 0.00151 -0.00004 -0.00104 0.00018 -0.00053 0.00098 D19 -0.00170 0.00004 0.00186 -0.00116 0.00044 -0.00126 D20 3.14158 0.00003 0.00017 -0.00105 -0.00072 3.14086 D21 -0.00085 0.00000 0.00069 -0.00002 0.00006 -0.00080 D22 -3.14097 0.00002 -0.00079 0.00149 0.00013 -3.14085 D23 -3.14076 -0.00001 -0.00101 0.00010 -0.00111 3.14132 D24 0.00230 0.00001 -0.00249 0.00161 -0.00103 0.00127 D25 2.23038 -0.00001 -0.05690 -0.04175 -0.09792 2.13246 D26 -1.94135 0.00025 -0.05582 -0.03814 -0.09376 -2.03511 D27 0.13320 -0.00009 -0.04861 -0.04421 -0.08976 0.04343 D28 -0.91288 -0.00004 -0.05522 -0.04346 -0.09800 -1.01088 D29 1.19858 0.00022 -0.05414 -0.03984 -0.09384 1.10474 D30 -3.01006 -0.00012 -0.04693 -0.04592 -0.08985 -3.09991 D31 1.71432 -0.00007 0.01063 0.00419 0.01539 1.72971 D32 -2.48001 0.00009 0.01143 0.00789 0.01969 -2.46032 D33 -0.31351 0.00008 0.01055 0.00603 0.01787 -0.29565 D34 -0.36274 0.00021 0.07302 0.06377 0.13660 -0.22615 D35 -2.42812 0.00009 0.07916 0.05861 0.13906 -2.28906 D36 1.69539 -0.00003 0.07741 0.05837 0.13581 1.83120 D37 -1.09372 -0.00006 0.02530 0.02097 0.04602 -1.04770 D38 0.49763 -0.00017 0.00892 0.00867 0.01652 0.51415 D39 0.29560 -0.00018 -0.04171 -0.03261 -0.07547 0.22013 D40 -1.10398 -0.00025 -0.06546 -0.05015 -0.11727 -1.22125 Item Value Threshold Converged? Maximum Force 0.000586 0.000015 NO RMS Force 0.000172 0.000010 NO Maximum Displacement 0.105504 0.000060 NO RMS Displacement 0.035307 0.000040 NO Predicted change in Energy=-2.605593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912707 2.460200 -2.234618 2 6 0 4.752551 3.151440 -2.029478 3 1 0 6.985759 2.721699 -2.273361 4 1 0 4.588248 4.194670 -1.838063 5 7 0 3.701632 2.226432 -2.110902 6 1 0 2.716588 2.440868 -2.001678 7 6 0 4.209532 0.998512 -2.361156 8 1 0 3.648053 0.090737 -2.476567 9 7 0 5.544489 1.122371 -2.438198 10 6 0 6.524580 0.022224 -2.702070 11 1 0 6.407438 -0.747648 -1.936992 12 1 0 6.339792 -0.384125 -3.698042 13 1 0 7.526818 0.489617 -2.649587 14 17 0 9.026070 2.196699 -2.576300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365964 0.000000 3 H 1.105135 2.287220 0.000000 4 H 2.218070 1.073296 2.847313 0.000000 5 N 2.226838 1.402391 3.325233 2.175888 0.000000 6 H 3.204655 2.156578 4.287015 2.570156 1.014013 7 C 2.247966 2.244990 3.268719 3.260748 1.352175 8 H 3.286571 3.284464 4.254825 4.258394 2.167435 9 N 1.402432 2.216154 2.159231 3.273160 2.173061 10 C 2.556683 3.658478 2.771939 4.680299 3.630021 11 H 3.259390 4.236755 3.533265 5.267423 4.024523 12 H 3.227103 4.219438 3.477518 5.243357 4.036572 13 H 2.580843 3.894406 2.327333 4.798040 4.235417 14 Cl 3.143121 4.412880 2.128442 4.922514 5.344822 6 7 8 9 10 6 H 0.000000 7 C 2.106774 0.000000 8 H 2.572209 1.073607 0.000000 9 N 3.150556 1.342903 2.159215 0.000000 10 C 4.565215 2.535510 2.886166 1.496841 0.000000 11 H 4.877827 2.838976 2.933980 2.119637 1.091682 12 H 4.897534 2.870010 2.993819 2.118784 1.091432 13 H 5.231202 3.368465 3.903058 2.091577 1.107110 14 Cl 6.340297 4.967996 5.776512 3.646184 3.316868 11 12 13 14 11 H 0.000000 12 H 1.799450 0.000000 13 H 1.814284 1.808788 0.000000 14 Cl 3.991882 3.890379 2.273160 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 0.292032 -0.714413 0.018556 2 6 0 1.451533 -1.436426 0.007930 3 1 0 -0.785414 -0.960002 0.029451 4 1 0 1.610822 -2.497831 0.011387 5 7 0 2.509864 -0.516486 -0.010658 6 1 0 3.496209 -0.751445 -0.022599 7 6 0 2.006941 0.738680 -0.012362 8 1 0 2.574460 1.649936 -0.025327 9 7 0 0.668047 0.636610 0.005795 10 6 0 -0.308963 1.770614 0.010180 11 1 0 -0.113392 2.403372 0.878016 12 1 0 -0.200000 2.334344 -0.918023 13 1 0 -1.312268 1.306532 0.071006 14 17 0 -2.833239 -0.380971 -0.007982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115359 1.0613905 0.8603439 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 337.6524893001 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001063 0.000277 0.001280 Ang= -0.19 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) = -722.666136694 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000245497 0.000044702 0.000127303 2 6 -0.000061067 0.000128597 0.000044373 3 1 -0.000412737 0.000156486 -0.000281783 4 1 -0.000058966 0.000000354 0.000050396 5 7 -0.000040441 0.000315735 -0.000087354 6 1 0.000048416 -0.000108141 -0.000001759 7 6 0.000009416 -0.000018145 0.000074568 8 1 -0.000153942 -0.000277274 -0.000020335 9 7 0.000062269 -0.000179056 0.000074976 10 6 0.000046737 0.000526806 0.000946401 11 1 -0.000085460 0.000015715 0.000100216 12 1 0.000346609 0.000011950 -0.000192496 13 1 -0.000321795 -0.000616974 -0.001228722 14 17 0.000375463 -0.000000755 0.000394215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228722 RMS 0.000319715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349953 RMS 0.000107182 Search for a local minimum. Step number 36 out of a maximum of 93 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 35 36 DE= -6.35D-05 DEPred=-2.61D-05 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.5409D+00 1.3205D+00 Trust test= 2.44D+00 RLast= 4.40D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00276 0.00887 0.01015 0.01084 Eigenvalues --- 0.01245 0.01619 0.01754 0.02143 0.02887 Eigenvalues --- 0.03918 0.04470 0.05410 0.05983 0.07112 Eigenvalues --- 0.09059 0.09678 0.13160 0.15668 0.16087 Eigenvalues --- 0.16452 0.23646 0.25545 0.26601 0.28007 Eigenvalues --- 0.31292 0.32074 0.33931 0.36757 0.37172 Eigenvalues --- 0.37611 0.41784 0.46098 0.47886 0.51037 Eigenvalues --- 0.61922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 RFO step: Lambda=-3.88436957D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67985 -0.00830 -2.00000 1.85843 -0.66393 RFO-DIIS coefs: 0.06911 0.06484 Iteration 1 RMS(Cart)= 0.00878101 RMS(Int)= 0.00190609 Iteration 2 RMS(Cart)= 0.00018317 RMS(Int)= 0.00187688 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00187688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58130 0.00019 -0.00009 0.00086 0.00093 2.58223 R2 2.08840 -0.00006 -0.00137 -0.00047 -0.00189 2.08651 R3 2.65021 0.00016 0.00236 -0.00243 0.00046 2.65068 R4 2.02824 0.00002 0.00007 -0.00003 0.00004 2.02827 R5 2.65013 0.00004 0.00043 -0.00105 -0.00119 2.64895 R6 4.02217 0.00035 0.01515 0.00988 0.02503 4.04720 R7 1.91621 -0.00007 -0.00022 0.00012 -0.00010 1.91611 R8 2.55524 0.00018 -0.00022 0.00062 -0.00012 2.55512 R9 2.02882 0.00032 -0.00096 0.00153 0.00057 2.02939 R10 2.53772 0.00011 0.00019 -0.00038 0.00006 2.53778 R11 2.82862 -0.00004 -0.00146 0.00038 -0.00118 2.82744 R12 2.06298 0.00007 0.00010 -0.00014 -0.00004 2.06294 R13 2.06251 0.00019 0.00330 -0.00217 0.00022 2.06273 R14 2.09213 -0.00033 -0.00273 0.00069 -0.00380 2.08833 R15 7.35175 -0.00016 0.03754 0.02078 0.05998 7.41174 R16 4.29565 0.00030 0.03716 0.00261 0.03839 4.33404 A1 2.36058 0.00006 -0.00316 -0.00125 -0.00692 2.35366 A2 1.85619 0.00000 -0.00072 0.00075 -0.00023 1.85596 A3 2.06641 -0.00005 0.00286 0.00046 0.00713 2.07354 A4 2.27663 0.00008 -0.00050 0.00059 -0.00010 2.27653 A5 1.86917 -0.00003 0.00022 -0.00038 0.00027 1.86944 A6 2.13738 -0.00005 0.00024 -0.00022 -0.00017 2.13721 A7 2.64119 -0.00006 -0.00989 -0.00409 -0.00683 2.63436 A8 2.19226 0.00005 -0.00154 0.00222 0.00079 2.19305 A9 1.90525 0.00008 0.00064 -0.00050 -0.00005 1.90519 A10 2.18568 -0.00013 0.00089 -0.00172 -0.00073 2.18494 A11 2.20346 0.00004 0.00053 0.00001 0.00027 2.20372 A12 1.87576 -0.00006 -0.00036 0.00041 0.00058 1.87633 A13 2.20397 0.00002 -0.00017 -0.00041 -0.00085 2.20313 A14 1.91841 0.00002 0.00021 -0.00028 -0.00057 1.91785 A15 2.15892 0.00002 -0.00212 0.00296 0.00426 2.16318 A16 2.20585 -0.00004 0.00189 -0.00269 -0.00370 2.20216 A17 1.90129 -0.00009 -0.00015 0.00044 -0.00064 1.90065 A18 1.90038 0.00003 0.00163 0.00032 0.00104 1.90142 A19 1.84845 0.00021 -0.00402 0.00380 0.00383 1.85228 A20 1.93778 0.00006 0.00377 -0.00195 0.00261 1.94039 A21 1.94082 -0.00001 -0.00150 -0.00093 -0.00063 1.94019 A22 1.93233 -0.00019 -0.00008 -0.00136 -0.00605 1.92628 A23 0.89309 0.00007 -0.00329 -0.01018 -0.01344 0.87965 A24 2.72789 -0.00016 -0.00479 -0.00255 -0.00293 2.72496 A25 1.09592 0.00005 -0.01080 0.00253 -0.00267 1.09324 A26 1.11251 0.00006 -0.00386 0.00245 0.00047 1.11298 A27 0.27327 0.00003 -0.00500 -0.00812 -0.01431 0.25897 D1 -0.00471 -0.00003 0.00272 -0.00769 -0.00359 -0.00830 D2 3.13627 -0.00003 0.00415 -0.00911 -0.00266 3.13361 D3 -3.14069 -0.00002 -0.00211 0.00187 -0.00053 -3.14122 D4 0.00029 -0.00003 -0.00068 0.00045 0.00039 0.00068 D5 -3.08577 -0.00004 -0.02742 0.03372 0.00480 -3.08097 D6 0.04970 -0.00004 -0.02217 0.02329 0.00143 0.05113 D7 0.00031 0.00001 -0.00027 -0.00023 -0.00147 -0.00117 D8 3.14040 -0.00002 0.00089 -0.00210 -0.00206 3.13835 D9 -3.13680 0.00001 -0.00406 0.00742 0.00105 -3.13575 D10 0.00330 -0.00001 -0.00289 0.00556 0.00047 0.00377 D11 -3.14066 0.00000 -0.00243 0.00048 -0.00231 3.14021 D12 -0.00079 0.00004 0.00140 -0.00052 0.00080 0.00001 D13 0.00038 -0.00001 -0.00113 -0.00080 -0.00148 -0.00110 D14 3.14025 0.00003 0.00270 -0.00180 0.00163 -3.14130 D15 0.22284 0.00008 0.02122 -0.02869 -0.00582 0.21702 D16 -0.08282 0.00006 0.02766 -0.01918 0.01035 -0.07247 D17 -3.14114 -0.00002 -0.00004 0.00051 0.00057 -3.14056 D18 0.00098 -0.00003 -0.00157 0.00037 -0.00171 -0.00073 D19 -0.00126 0.00002 0.00379 -0.00048 0.00367 0.00241 D20 3.14086 0.00001 0.00227 -0.00062 0.00139 -3.14094 D21 -0.00080 0.00001 0.00115 -0.00008 0.00197 0.00118 D22 -3.14085 0.00004 -0.00005 0.00183 0.00256 -3.13828 D23 3.14132 0.00000 -0.00038 -0.00023 -0.00031 3.14101 D24 0.00127 0.00003 -0.00158 0.00169 0.00028 0.00155 D25 2.13246 0.00007 0.00237 -0.02394 -0.02237 2.11009 D26 -2.03511 0.00011 0.00786 -0.02586 -0.01895 -2.05406 D27 0.04343 0.00002 0.00648 -0.02520 -0.02342 0.02001 D28 -1.01088 0.00003 0.00373 -0.02612 -0.02304 -1.03392 D29 1.10474 0.00007 0.00922 -0.02803 -0.01962 1.08512 D30 -3.09991 -0.00002 0.00783 -0.02737 -0.02410 -3.12400 D31 1.72971 0.00005 -0.00201 0.00453 0.00421 1.73392 D32 -2.46032 0.00000 0.00116 0.00408 0.00570 -2.45462 D33 -0.29565 -0.00011 0.00180 0.00051 0.00240 -0.29325 D34 -0.22615 0.00012 0.03485 0.04858 0.08391 -0.14223 D35 -2.28906 0.00012 0.03825 0.04629 0.08275 -2.20631 D36 1.83120 0.00018 0.03461 0.05045 0.08419 1.91538 D37 -1.04770 0.00004 -0.00910 0.01149 0.00188 -1.04582 D38 0.51415 0.00006 0.00460 0.01555 0.02091 0.53507 D39 0.22013 -0.00014 -0.04350 -0.03234 -0.07391 0.14622 D40 -1.22125 -0.00012 -0.03026 -0.03332 -0.06200 -1.28325 Item Value Threshold Converged? Maximum Force 0.000350 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.045750 0.000060 NO RMS Displacement 0.008793 0.000040 NO Predicted change in Energy=-1.023010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.913540 2.460303 -2.230100 2 6 0 4.752132 3.151224 -2.027707 3 1 0 6.983767 2.729508 -2.265493 4 1 0 4.587116 4.194030 -1.834485 5 7 0 3.701917 2.226810 -2.113982 6 1 0 2.716532 2.440023 -2.005940 7 6 0 4.210700 0.999161 -2.363420 8 1 0 3.649686 0.091206 -2.482401 9 7 0 5.545892 1.122649 -2.437507 10 6 0 6.521442 0.019652 -2.702773 11 1 0 6.415858 -0.740174 -1.926090 12 1 0 6.324207 -0.397570 -3.691969 13 1 0 7.524214 0.483172 -2.673797 14 17 0 9.037253 2.203705 -2.571348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366456 0.000000 3 H 1.104133 2.283546 0.000000 4 H 2.218495 1.073317 2.841572 0.000000 5 N 2.226945 1.401762 3.323583 2.175236 0.000000 6 H 3.204922 2.156374 4.284912 2.570024 1.013961 7 C 2.247749 2.244377 3.270106 3.260161 1.352110 8 H 3.286536 3.284181 4.257204 4.258138 2.167779 9 N 1.402677 2.216553 2.163116 3.273571 2.173496 10 C 2.559247 3.659633 2.783573 4.681984 3.628766 11 H 3.253890 4.233354 3.532196 5.262989 4.025391 12 H 3.236224 4.223166 3.499781 5.248859 4.031603 13 H 2.588472 3.901330 2.346236 4.806398 4.238352 14 Cl 3.152757 4.422171 2.141686 4.930323 5.354954 6 7 8 9 10 6 H 0.000000 7 C 2.106280 0.000000 8 H 2.571912 1.073907 0.000000 9 N 3.150715 1.342935 2.159048 0.000000 10 C 4.563016 2.532612 2.881087 1.496217 0.000000 11 H 4.879041 2.842404 2.941493 2.118607 1.091660 12 H 4.889780 2.860561 2.975739 2.119083 1.091551 13 H 5.233461 3.367782 3.899005 2.092492 1.105099 14 Cl 6.350358 4.978933 5.787611 3.657348 3.334167 11 12 13 14 11 H 0.000000 12 H 1.801140 0.000000 13 H 1.812208 1.803440 0.000000 14 Cl 3.994308 3.922122 2.293473 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 0.292537 -0.714162 0.021137 2 6 0 1.451203 -1.438404 0.008153 3 1 0 -0.782635 -0.965148 0.032154 4 1 0 1.608603 -2.500109 0.012088 5 7 0 2.510827 -0.520960 -0.012649 6 1 0 3.496843 -0.757061 -0.024708 7 6 0 2.010343 0.735112 -0.012359 8 1 0 2.579487 1.645685 -0.026783 9 7 0 0.671183 0.636368 0.007005 10 6 0 -0.298415 1.775900 0.010520 11 1 0 -0.113051 2.395181 0.890209 12 1 0 -0.173662 2.350149 -0.909348 13 1 0 -1.305363 1.322068 0.047050 14 17 0 -2.842253 -0.379370 -0.008580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983816 1.0569872 0.8569673 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 337.3071433915 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= 5.45D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 0.000088 0.000888 Ang= -0.11 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) = -722.666156364 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 -0.000260018 0.000536906 0.000073882 2 6 0.000330080 0.000083844 0.000079399 3 1 0.000248729 -0.000657626 -0.000411800 4 1 0.000008433 0.000006209 0.000002391 5 7 -0.000100003 -0.000110478 0.000123769 6 1 0.000003109 -0.000010269 -0.000032207 7 6 -0.000217398 -0.000192554 -0.000220299 8 1 -0.000070393 -0.000080002 0.000017644 9 7 0.000129445 0.000253244 0.000110031 10 6 0.000165013 0.000335715 0.000230644 11 1 0.000085061 -0.000076221 -0.000093047 12 1 -0.000224227 -0.000213057 0.000011737 13 1 0.000546483 0.000437158 -0.000197363 14 17 -0.000644313 -0.000312869 0.000305221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657626 RMS 0.000261379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568177 RMS 0.000127987 Search for a local minimum. Step number 37 out of a maximum of 93 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 36 37 DE= -1.97D-05 DEPred=-1.02D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.5409D+00 6.0210D-01 Trust test= 1.92D+00 RLast= 2.01D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00161 0.00897 0.00993 0.01083 Eigenvalues --- 0.01243 0.01620 0.02141 0.02733 0.02841 Eigenvalues --- 0.03934 0.04292 0.05401 0.05977 0.07171 Eigenvalues --- 0.09116 0.09892 0.13173 0.15636 0.16087 Eigenvalues --- 0.16452 0.23679 0.25542 0.26739 0.27983 Eigenvalues --- 0.31198 0.32111 0.33557 0.36741 0.37169 Eigenvalues --- 0.37599 0.41775 0.46151 0.47881 0.50739 Eigenvalues --- 0.61801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.59849279D-05. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.92173 0.75876 -1.23116 0.29701 0.26977 RFO-DIIS coefs: 0.03265 -0.04875 0.00000 Iteration 1 RMS(Cart)= 0.00512862 RMS(Int)= 0.00048061 Iteration 2 RMS(Cart)= 0.00005952 RMS(Int)= 0.00047549 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58223 -0.00019 -0.00033 -0.00016 -0.00041 2.58182 R2 2.08651 -0.00010 0.00037 -0.00017 0.00033 2.08684 R3 2.65068 -0.00009 0.00094 -0.00073 0.00050 2.65118 R4 2.02827 0.00001 0.00001 0.00003 0.00005 2.02832 R5 2.64895 0.00029 0.00001 0.00104 0.00084 2.64979 R6 4.04720 -0.00031 0.00154 -0.00704 -0.00538 4.04182 R7 1.91611 -0.00001 -0.00008 0.00000 -0.00009 1.91602 R8 2.55512 0.00009 0.00009 0.00017 0.00006 2.55518 R9 2.02939 0.00010 -0.00055 0.00075 0.00020 2.02959 R10 2.53778 0.00021 -0.00096 0.00067 -0.00020 2.53758 R11 2.82744 0.00013 -0.00058 0.00081 0.00016 2.82760 R12 2.06294 -0.00002 0.00036 -0.00001 0.00035 2.06329 R13 2.06273 0.00016 0.00302 -0.00154 0.00150 2.06423 R14 2.08833 0.00014 0.00263 -0.00041 0.00245 2.09079 R15 7.41174 -0.00007 0.04188 -0.00955 0.03208 7.44381 R16 4.33404 -0.00057 0.00641 -0.00766 -0.00109 4.33295 A1 2.35366 0.00023 0.00024 0.00315 0.00234 2.35599 A2 1.85596 0.00008 -0.00030 0.00038 -0.00007 1.85589 A3 2.07354 -0.00032 -0.00025 -0.00353 -0.00227 2.07127 A4 2.27653 0.00001 0.00007 0.00041 0.00039 2.27693 A5 1.86944 -0.00005 0.00052 -0.00102 -0.00031 1.86913 A6 2.13721 0.00003 -0.00060 0.00061 -0.00008 2.13713 A7 2.63436 0.00045 0.00070 0.00372 0.00700 2.64136 A8 2.19305 -0.00001 -0.00116 0.00038 -0.00075 2.19230 A9 1.90519 0.00004 -0.00069 0.00120 0.00044 1.90563 A10 2.18494 -0.00003 0.00186 -0.00157 0.00031 2.18526 A11 2.20372 0.00007 -0.00038 0.00057 0.00010 2.20383 A12 1.87633 -0.00018 0.00079 -0.00157 -0.00058 1.87575 A13 2.20313 0.00011 -0.00042 0.00099 0.00048 2.20361 A14 1.91785 0.00010 -0.00032 0.00101 0.00053 1.91838 A15 2.16318 -0.00009 -0.00267 -0.00053 -0.00202 2.16116 A16 2.20216 -0.00001 0.00299 -0.00047 0.00148 2.20364 A17 1.90065 0.00010 0.00144 -0.00009 0.00118 1.90183 A18 1.90142 -0.00010 -0.00131 0.00147 -0.00050 1.90091 A19 1.85228 0.00005 -0.00490 0.00162 -0.00269 1.84959 A20 1.94039 -0.00012 -0.00081 -0.00127 -0.00195 1.93844 A21 1.94019 -0.00007 -0.00332 -0.00006 -0.00359 1.93659 A22 1.92628 0.00015 0.00866 -0.00147 0.00752 1.93380 A23 0.87965 -0.00015 -0.01372 -0.00020 -0.01371 0.86593 A24 2.72496 0.00001 0.00786 -0.00170 0.00621 2.73117 A25 1.09324 -0.00013 -0.00664 0.00026 -0.00460 1.08864 A26 1.11298 -0.00010 -0.00511 0.00059 -0.00393 1.10905 A27 0.25897 0.00001 -0.00782 -0.00028 -0.00806 0.25091 D1 -0.00830 0.00004 -0.00086 0.00005 -0.00091 -0.00920 D2 3.13361 0.00005 -0.00154 0.00053 -0.00116 3.13245 D3 -3.14122 -0.00003 -0.00043 -0.00004 -0.00044 3.14152 D4 0.00068 -0.00002 -0.00111 0.00043 -0.00069 -0.00001 D5 -3.08097 -0.00010 -0.00992 -0.00138 -0.01130 -3.09227 D6 0.05113 -0.00003 -0.01046 -0.00126 -0.01179 0.03934 D7 -0.00117 0.00004 0.00118 -0.00038 0.00084 -0.00032 D8 3.13835 0.00003 -0.00098 0.00049 -0.00047 3.13788 D9 -3.13575 -0.00001 0.00170 -0.00049 0.00119 -3.13456 D10 0.00377 -0.00003 -0.00046 0.00038 -0.00012 0.00365 D11 3.14021 0.00001 -0.00060 0.00085 0.00026 3.14047 D12 0.00001 -0.00001 0.00069 -0.00035 0.00033 0.00034 D13 -0.00110 0.00002 -0.00122 0.00128 0.00003 -0.00107 D14 -3.14130 0.00000 0.00007 0.00007 0.00010 -3.14120 D15 0.21702 0.00007 0.00778 0.00085 0.00865 0.22567 D16 -0.07247 0.00005 0.01619 0.00126 0.01718 -0.05530 D17 -3.14056 -0.00001 -0.00055 0.00000 -0.00056 -3.14112 D18 -0.00073 0.00004 0.00005 0.00012 0.00020 -0.00054 D19 0.00241 -0.00003 0.00073 -0.00120 -0.00049 0.00193 D20 -3.14094 0.00002 0.00134 -0.00108 0.00027 -3.14068 D21 0.00118 -0.00005 -0.00076 0.00016 -0.00064 0.00053 D22 -3.13828 -0.00003 0.00149 -0.00073 0.00071 -3.13757 D23 3.14101 -0.00001 -0.00016 0.00028 0.00011 3.14112 D24 0.00155 0.00001 0.00209 -0.00061 0.00146 0.00301 D25 2.11009 0.00003 -0.01255 0.00034 -0.01203 2.09806 D26 -2.05406 -0.00012 -0.01345 -0.00038 -0.01401 -2.06806 D27 0.02001 0.00003 -0.00664 -0.00046 -0.00690 0.01311 D28 -1.03392 0.00001 -0.01509 0.00135 -0.01356 -1.04748 D29 1.08512 -0.00014 -0.01598 0.00063 -0.01553 1.06958 D30 -3.12400 0.00001 -0.00918 0.00056 -0.00843 -3.13243 D31 1.73392 0.00010 0.00517 0.00141 0.00736 1.74128 D32 -2.45462 0.00008 0.00564 0.00146 0.00728 -2.44735 D33 -0.29325 0.00001 0.00698 -0.00057 0.00665 -0.28660 D34 -0.14223 0.00007 0.03496 0.00270 0.03774 -0.10449 D35 -2.20631 -0.00004 0.03796 0.00187 0.03985 -2.16647 D36 1.91538 0.00006 0.03510 0.00461 0.03953 1.95492 D37 -1.04582 -0.00005 -0.00341 0.00149 -0.00226 -1.04808 D38 0.53507 0.00005 0.00142 0.00299 0.00431 0.53938 D39 0.14622 -0.00011 -0.03483 -0.00286 -0.03775 0.10847 D40 -1.28325 0.00003 -0.03206 -0.00165 -0.03401 -1.31726 Item Value Threshold Converged? Maximum Force 0.000568 0.000015 NO RMS Force 0.000128 0.000010 NO Maximum Displacement 0.020532 0.000060 NO RMS Displacement 0.005165 0.000040 NO Predicted change in Energy=-1.188552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.913580 2.459353 -2.230674 2 6 0 4.753010 3.150969 -2.027304 3 1 0 6.984733 2.725392 -2.267465 4 1 0 4.588514 4.193717 -1.833196 5 7 0 3.701925 2.226931 -2.114286 6 1 0 2.716885 2.441344 -2.005899 7 6 0 4.209459 0.998921 -2.364665 8 1 0 3.647588 0.091390 -2.483807 9 7 0 5.544615 1.121832 -2.438395 10 6 0 6.521364 0.020135 -2.705126 11 1 0 6.426723 -0.735242 -1.922452 12 1 0 6.314213 -0.406159 -3.689291 13 1 0 7.523076 0.489394 -2.683187 14 17 0 9.038573 2.205720 -2.561267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366241 0.000000 3 H 1.104310 2.284597 0.000000 4 H 2.218514 1.073341 2.843666 0.000000 5 N 2.226877 1.402209 3.323967 2.175615 0.000000 6 H 3.204638 2.156346 4.285281 2.569753 1.013916 7 C 2.248298 2.245122 3.269908 3.260808 1.352143 8 H 3.287255 3.285023 4.256913 4.258841 2.167956 9 N 1.402942 2.216536 2.162074 3.273664 2.172970 10 C 2.558182 3.659049 2.779330 4.681342 3.628812 11 H 3.250193 4.232605 3.522272 5.261332 4.029366 12 H 3.240251 4.225247 3.503969 5.251855 4.029622 13 H 2.583793 3.897106 2.337162 4.801682 4.236022 14 Cl 3.152650 4.420935 2.138840 4.928006 5.355376 6 7 8 9 10 6 H 0.000000 7 C 2.106437 0.000000 8 H 2.572332 1.074014 0.000000 9 N 3.150274 1.342827 2.159302 0.000000 10 C 4.563467 2.533543 2.883166 1.496302 0.000000 11 H 4.884727 2.849409 2.953308 2.119678 1.091846 12 H 4.887008 2.856373 2.968440 2.119381 1.092345 13 H 5.231473 3.367660 3.900970 2.091461 1.106396 14 Cl 6.350409 4.981502 5.791296 3.660280 3.336738 11 12 13 14 11 H 0.000000 12 H 1.800742 0.000000 13 H 1.811199 1.809864 0.000000 14 Cl 3.984859 3.939097 2.292896 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 0.291593 -0.712780 0.018020 2 6 0 1.448642 -1.439232 0.007056 3 1 0 -0.784861 -0.959127 0.025679 4 1 0 1.604313 -2.501219 0.010438 5 7 0 2.510206 -0.523290 -0.010892 6 1 0 3.495617 -0.761793 -0.021198 7 6 0 2.012406 0.733884 -0.010455 8 1 0 2.583501 1.643396 -0.022493 9 7 0 0.673170 0.637225 0.006493 10 6 0 -0.296407 1.776890 0.008425 11 1 0 -0.122604 2.389170 0.895574 12 1 0 -0.158624 2.360547 -0.904581 13 1 0 -1.303605 1.319723 0.034203 14 17 0 -2.843222 -0.378872 -0.007359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3959032 1.0566236 0.8566199 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 337.2684932159 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= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000090 0.000347 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) = -722.666171633 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.000265686 0.000126031 -0.000021844 2 6 0.000088949 -0.000097454 0.000021340 3 1 0.000229581 -0.000352614 -0.000196365 4 1 0.000000330 -0.000012197 -0.000023403 5 7 -0.000101410 0.000135961 0.000190698 6 1 -0.000048553 -0.000049014 -0.000031945 7 6 -0.000180937 -0.000023851 -0.000085686 8 1 -0.000023752 -0.000011647 0.000012306 9 7 0.000223980 0.000188336 0.000013338 10 6 0.000435245 0.000404842 0.000206207 11 1 -0.000059948 0.000065538 -0.000045255 12 1 0.000295927 0.000197178 0.000389796 13 1 0.000062399 -0.000202772 -0.000656330 14 17 -0.000656123 -0.000368336 0.000227143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656330 RMS 0.000233864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495740 RMS 0.000105084 Search for a local minimum. Step number 38 out of a maximum of 93 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 36 37 38 DE= -1.53D-05 DEPred=-1.19D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.5409D+00 3.0608D-01 Trust test= 1.28D+00 RLast= 1.02D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00086 0.00891 0.00991 0.01059 Eigenvalues --- 0.01238 0.01619 0.02139 0.02766 0.03021 Eigenvalues --- 0.03949 0.04289 0.05490 0.05951 0.07156 Eigenvalues --- 0.08618 0.09331 0.13159 0.15643 0.16087 Eigenvalues --- 0.16485 0.23688 0.25543 0.26934 0.28354 Eigenvalues --- 0.31263 0.33176 0.33518 0.37025 0.37325 Eigenvalues --- 0.37637 0.42078 0.46111 0.47908 0.50645 Eigenvalues --- 0.61907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.78111953D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96547 -1.56232 -1.51378 0.96388 0.74513 RFO-DIIS coefs: -0.69370 -0.09637 0.10805 0.08363 Iteration 1 RMS(Cart)= 0.02729239 RMS(Int)= 0.00169888 Iteration 2 RMS(Cart)= 0.00064608 RMS(Int)= 0.00154343 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00154343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58182 -0.00002 -0.00047 0.00038 -0.00017 2.58165 R2 2.08684 0.00003 -0.00061 0.00048 -0.00051 2.08633 R3 2.65118 -0.00024 0.00017 -0.00090 -0.00110 2.65008 R4 2.02832 -0.00002 0.00007 -0.00009 -0.00002 2.02830 R5 2.64979 0.00004 0.00101 -0.00107 0.00001 2.64980 R6 4.04182 -0.00017 -0.00163 -0.00290 -0.00481 4.03701 R7 1.91602 0.00003 -0.00020 0.00026 0.00006 1.91608 R8 2.55518 0.00008 -0.00001 0.00036 0.00045 2.55563 R9 2.02959 0.00002 0.00101 -0.00060 0.00041 2.03000 R10 2.53758 0.00026 -0.00024 0.00043 0.00018 2.53776 R11 2.82760 0.00014 -0.00078 0.00001 -0.00065 2.82695 R12 2.06329 -0.00007 0.00000 -0.00023 -0.00023 2.06306 R13 2.06423 -0.00013 -0.00162 0.00148 -0.00123 2.06300 R14 2.09079 -0.00029 0.00079 -0.00092 -0.00231 2.08848 R15 7.44381 -0.00050 -0.05192 -0.00408 -0.05352 7.39029 R16 4.33295 -0.00020 -0.01022 -0.00275 -0.01512 4.31783 A1 2.35599 0.00014 0.00237 -0.00032 0.00268 2.35868 A2 1.85589 0.00008 -0.00004 0.00034 0.00052 1.85641 A3 2.07127 -0.00022 -0.00237 0.00000 -0.00324 2.06803 A4 2.27693 -0.00002 0.00054 -0.00033 0.00029 2.27722 A5 1.86913 0.00005 -0.00073 0.00089 0.00000 1.86913 A6 2.13713 -0.00003 0.00018 -0.00056 -0.00030 2.13683 A7 2.64136 0.00023 0.00089 -0.00098 -0.00200 2.63936 A8 2.19230 0.00011 -0.00016 0.00075 0.00059 2.19289 A9 1.90563 -0.00009 0.00099 -0.00150 -0.00050 1.90513 A10 2.18526 -0.00001 -0.00082 0.00074 -0.00009 2.18517 A11 2.20383 -0.00001 0.00035 -0.00054 -0.00016 2.20366 A12 1.87575 0.00000 -0.00125 0.00153 0.00022 1.87597 A13 2.20361 0.00002 0.00090 -0.00099 -0.00006 2.20355 A14 1.91838 -0.00004 0.00102 -0.00126 -0.00024 1.91814 A15 2.16116 -0.00003 0.00004 0.00041 0.00011 2.16127 A16 2.20364 0.00006 -0.00109 0.00085 0.00013 2.20377 A17 1.90183 -0.00007 0.00114 -0.00201 -0.00099 1.90083 A18 1.90091 -0.00002 -0.00088 0.00098 0.00120 1.90211 A19 1.84959 0.00016 0.00326 0.00018 0.00670 1.85629 A20 1.93844 -0.00005 -0.00233 0.00176 -0.00030 1.93813 A21 1.93659 -0.00003 0.00276 0.00018 0.00412 1.94071 A22 1.93380 0.00001 -0.00380 -0.00118 -0.01033 1.92347 A23 0.86593 -0.00007 0.01520 0.00030 0.01532 0.88125 A24 2.73117 -0.00011 -0.01494 -0.00076 -0.00954 2.72163 A25 1.08864 -0.00005 -0.00743 0.00122 -0.00577 1.08287 A26 1.10905 -0.00002 0.00529 0.00116 0.00590 1.11496 A27 0.25091 -0.00002 0.01055 0.00027 0.00965 0.26055 D1 -0.00920 0.00004 0.01550 0.00215 0.01899 0.00979 D2 3.13245 0.00006 0.01936 0.00152 0.02312 -3.12761 D3 3.14152 -0.00001 -0.00285 -0.00022 -0.00337 3.13815 D4 -0.00001 0.00001 0.00101 -0.00085 0.00076 0.00075 D5 -3.09227 -0.00007 -0.11465 -0.00149 -0.11752 3.07339 D6 0.03934 -0.00002 -0.09445 0.00110 -0.09309 -0.05376 D7 -0.00032 0.00001 -0.00085 0.00123 -0.00053 -0.00086 D8 3.13788 0.00002 -0.00008 0.00103 0.00011 3.13799 D9 -3.13456 -0.00003 -0.01593 -0.00068 -0.01851 3.13012 D10 0.00365 -0.00002 -0.01516 -0.00087 -0.01787 -0.01422 D11 3.14047 0.00000 -0.00047 -0.00095 -0.00175 3.13872 D12 0.00034 -0.00003 -0.00086 0.00021 -0.00074 -0.00041 D13 -0.00107 0.00002 0.00302 -0.00152 0.00197 0.00090 D14 -3.14120 -0.00001 0.00263 -0.00036 0.00298 -3.13823 D15 0.22567 0.00002 0.10382 -0.00044 0.10428 0.32995 D16 -0.05530 0.00004 0.09288 -0.00058 0.09472 0.03942 D17 -3.14112 0.00000 -0.00082 0.00037 -0.00033 -3.14145 D18 -0.00054 0.00004 0.00033 0.00055 0.00041 -0.00013 D19 0.00193 -0.00003 -0.00122 0.00153 0.00067 0.00260 D20 -3.14068 0.00001 -0.00007 0.00171 0.00141 -3.13926 D21 0.00053 -0.00003 0.00031 -0.00110 0.00007 0.00061 D22 -3.13757 -0.00004 -0.00052 -0.00090 -0.00059 -3.13816 D23 3.14112 0.00000 0.00147 -0.00092 0.00081 -3.14126 D24 0.00301 -0.00001 0.00063 -0.00071 0.00015 0.00316 D25 2.09806 0.00003 0.06703 -0.00035 0.06555 2.16361 D26 -2.06806 -0.00008 0.06435 0.00117 0.06531 -2.00275 D27 0.01311 0.00002 0.06132 0.00039 0.05746 0.07057 D28 -1.04748 0.00004 0.06795 -0.00058 0.06630 -0.98118 D29 1.06958 -0.00007 0.06527 0.00094 0.06606 1.13564 D30 -3.13243 0.00003 0.06224 0.00016 0.05821 -3.07422 D31 1.74128 0.00011 -0.00352 -0.00016 -0.00551 1.73577 D32 -2.44735 -0.00002 -0.00411 -0.00093 -0.00616 -2.45351 D33 -0.28660 -0.00008 -0.00498 -0.00029 -0.00845 -0.29505 D34 -0.10449 0.00008 -0.04191 0.00042 -0.04111 -0.14560 D35 -2.16647 0.00008 -0.04681 0.00262 -0.04611 -2.21257 D36 1.95492 0.00016 -0.04283 0.00107 -0.04127 1.91365 D37 -1.04808 0.00002 -0.04213 0.00058 -0.04088 -1.08895 D38 0.53938 0.00014 -0.00251 0.00034 -0.00144 0.53794 D39 0.10847 -0.00010 -0.00729 -0.00044 -0.00554 0.10293 D40 -1.31726 0.00003 0.03727 -0.00092 0.03830 -1.27895 Item Value Threshold Converged? Maximum Force 0.000496 0.000015 NO RMS Force 0.000105 0.000010 NO Maximum Displacement 0.115332 0.000060 NO RMS Displacement 0.027289 0.000040 NO Predicted change in Energy=-2.026094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.910215 2.466056 -2.261999 2 6 0 4.750393 3.154935 -2.046060 3 1 0 6.981144 2.730804 -2.305780 4 1 0 4.584444 4.198906 -1.859997 5 7 0 3.702438 2.224837 -2.100054 6 1 0 2.718562 2.435312 -1.974458 7 6 0 4.211827 0.996043 -2.344036 8 1 0 3.652502 0.083927 -2.439811 9 7 0 5.544764 1.124580 -2.445048 10 6 0 6.521923 0.024561 -2.715245 11 1 0 6.398569 -0.752159 -1.958044 12 1 0 6.342418 -0.371900 -3.716442 13 1 0 7.527104 0.480576 -2.659802 14 17 0 9.037953 2.187219 -2.500236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366152 0.000000 3 H 1.104037 2.285518 0.000000 4 H 2.218568 1.073329 2.845737 0.000000 5 N 2.226812 1.402215 3.323890 2.175433 0.000000 6 H 3.204727 2.156692 4.285639 2.569996 1.013946 7 C 2.247707 2.244918 3.268023 3.260593 1.352383 8 H 3.286856 3.285041 4.254854 4.258844 2.168277 9 N 1.402361 2.216429 2.159292 3.273527 2.173419 10 C 2.557443 3.658602 2.775302 4.680858 3.628936 11 H 3.269218 4.241417 3.548429 5.273871 4.018930 12 H 3.218105 4.214651 3.467667 5.237283 4.040452 13 H 2.591275 3.903716 2.342420 4.808837 4.240736 14 Cl 3.149167 4.418815 2.136296 4.928543 5.350634 6 7 8 9 10 6 H 0.000000 7 C 2.106639 0.000000 8 H 2.572510 1.074231 0.000000 9 N 3.150697 1.342924 2.159547 0.000000 10 C 4.563557 2.533400 2.883222 1.495958 0.000000 11 H 4.868542 2.826135 2.910674 2.118563 1.091725 12 H 4.903803 2.879962 3.012178 2.119469 1.091695 13 H 5.235721 3.369937 3.901060 2.095360 1.105176 14 Cl 6.346078 4.973408 5.781918 3.651660 3.324715 11 12 13 14 11 H 0.000000 12 H 1.799920 0.000000 13 H 1.812648 1.801856 0.000000 14 Cl 3.987514 3.910775 2.284897 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 0.293131 -0.714711 -0.026121 2 6 0 1.452482 -1.437288 -0.013569 3 1 0 -0.782880 -0.961668 -0.036749 4 1 0 1.612007 -2.498683 -0.018768 5 7 0 2.510851 -0.517911 0.014867 6 1 0 3.497106 -0.752630 0.031999 7 6 0 2.008097 0.737542 0.019037 8 1 0 2.575865 1.649261 0.038537 9 7 0 0.669243 0.636123 -0.006008 10 6 0 -0.304235 1.771966 -0.015669 11 1 0 -0.114135 2.408239 0.850866 12 1 0 -0.187973 2.331393 -0.945897 13 1 0 -1.311212 1.319287 0.034236 14 17 0 -2.838017 -0.380455 0.011865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4062435 1.0588976 0.8585544 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 337.4703123497 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000629 -0.000139 -0.000919 Ang= 0.13 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) = -722.666178924 A.U. after 12 cycles NFock= 12 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 -0.000030744 0.000197511 -0.000144268 2 6 0.000010633 0.000053846 0.000164627 3 1 0.000277021 -0.000030422 0.000041062 4 1 0.000024647 0.000005018 -0.000054903 5 7 0.000140946 -0.000111691 0.000031626 6 1 -0.000000668 -0.000036548 -0.000012967 7 6 -0.000359989 -0.000256122 -0.000118098 8 1 0.000061901 0.000126267 0.000014891 9 7 0.000234549 0.000109869 -0.000078193 10 6 -0.000080483 -0.000613941 -0.000053674 11 1 0.000081064 0.000051955 -0.000029131 12 1 -0.000394246 -0.000125115 -0.000051600 13 1 0.000235617 0.000756317 0.000230099 14 17 -0.000200250 -0.000126943 0.000060531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756317 RMS 0.000208256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341566 RMS 0.000092635 Search for a local minimum. Step number 39 out of a maximum of 93 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 35 36 37 38 39 DE= -7.29D-06 DEPred=-2.03D-05 R= 3.60D-01 Trust test= 3.60D-01 RLast= 2.84D-01 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00064 0.00892 0.00935 0.01046 Eigenvalues --- 0.01220 0.01616 0.02140 0.02555 0.03062 Eigenvalues --- 0.03737 0.04303 0.05476 0.06097 0.07069 Eigenvalues --- 0.08825 0.09069 0.13323 0.15667 0.16088 Eigenvalues --- 0.16467 0.23671 0.25522 0.26669 0.27866 Eigenvalues --- 0.31236 0.32978 0.33926 0.36873 0.37177 Eigenvalues --- 0.37630 0.41751 0.46053 0.47907 0.50836 Eigenvalues --- 0.61753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.45167479D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97190 1.39842 -1.20219 -0.58006 0.70077 RFO-DIIS coefs: 0.16706 -0.92652 0.47064 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00956050 RMS(Int)= 0.00069571 Iteration 2 RMS(Cart)= 0.00016544 RMS(Int)= 0.00067214 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00067214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 -0.00002 -0.00012 0.00013 -0.00004 2.58161 R2 2.08633 0.00007 0.00018 0.00044 0.00064 2.08697 R3 2.65008 0.00013 -0.00031 0.00060 0.00013 2.65021 R4 2.02830 -0.00001 0.00004 -0.00005 -0.00001 2.02829 R5 2.64980 0.00011 0.00071 -0.00047 0.00042 2.65022 R6 4.03701 -0.00020 -0.00161 -0.00223 -0.00386 4.03315 R7 1.91608 -0.00001 -0.00004 0.00008 0.00004 1.91612 R8 2.55563 -0.00008 0.00002 -0.00025 -0.00006 2.55557 R9 2.03000 -0.00014 0.00077 -0.00073 0.00004 2.03004 R10 2.53776 0.00014 0.00007 0.00035 0.00035 2.53810 R11 2.82695 -0.00007 0.00043 -0.00012 0.00035 2.82730 R12 2.06306 -0.00007 0.00003 -0.00004 -0.00001 2.06305 R13 2.06300 -0.00002 -0.00037 0.00093 0.00084 2.06385 R14 2.08848 0.00029 0.00366 -0.00127 0.00370 2.09218 R15 7.39029 0.00023 0.03952 -0.00138 0.03710 7.42739 R16 4.31783 -0.00034 -0.00820 -0.00190 -0.00914 4.30869 A1 2.35868 0.00006 0.00132 -0.00090 0.00123 2.35991 A2 1.85641 -0.00005 0.00017 -0.00028 -0.00003 1.85638 A3 2.06803 -0.00001 -0.00118 0.00116 -0.00117 2.06686 A4 2.27722 -0.00002 0.00045 -0.00039 0.00012 2.27734 A5 1.86913 -0.00002 -0.00076 0.00071 -0.00018 1.86894 A6 2.13683 0.00004 0.00032 -0.00032 0.00007 2.13690 A7 2.63936 -0.00004 0.00812 -0.00275 0.00336 2.64272 A8 2.19289 -0.00002 0.00007 -0.00011 -0.00007 2.19282 A9 1.90513 0.00012 0.00088 -0.00058 0.00037 1.90549 A10 2.18517 -0.00010 -0.00095 0.00068 -0.00030 2.18487 A11 2.20366 0.00005 0.00038 -0.00031 0.00015 2.20381 A12 1.87597 -0.00012 -0.00105 0.00078 -0.00044 1.87553 A13 2.20355 0.00007 0.00068 -0.00047 0.00029 2.20384 A14 1.91814 0.00007 0.00077 -0.00063 0.00029 1.91843 A15 2.16127 0.00006 -0.00072 0.00054 -0.00125 2.16003 A16 2.20377 -0.00013 -0.00004 0.00009 0.00095 2.20473 A17 1.90083 0.00010 0.00201 -0.00151 0.00105 1.90188 A18 1.90211 -0.00008 -0.00030 -0.00043 -0.00093 1.90118 A19 1.85629 -0.00021 -0.00277 -0.00062 -0.00475 1.85154 A20 1.93813 -0.00002 -0.00220 0.00191 -0.00072 1.93741 A21 1.94071 0.00001 -0.00326 -0.00031 -0.00415 1.93655 A22 1.92347 0.00019 0.00652 0.00079 0.00929 1.93275 A23 0.88125 -0.00009 -0.01861 -0.00072 -0.01896 0.86230 A24 2.72163 0.00020 0.01267 0.00004 0.00992 2.73155 A25 1.08287 0.00001 -0.00081 0.00149 -0.00085 1.08202 A26 1.11496 0.00001 -0.00438 0.00164 -0.00331 1.11164 A27 0.26055 -0.00002 -0.01292 0.00016 -0.01191 0.24865 D1 0.00979 0.00006 -0.00451 0.00214 -0.00248 0.00732 D2 -3.12761 0.00004 -0.00496 0.00121 -0.00397 -3.13158 D3 3.13815 0.00000 0.00060 0.00018 0.00079 3.13895 D4 0.00075 -0.00001 0.00014 -0.00075 -0.00070 0.00005 D5 3.07339 -0.00005 0.01300 -0.00127 0.01192 3.08531 D6 -0.05376 0.00001 0.00752 0.00089 0.00834 -0.04541 D7 -0.00086 0.00002 -0.00002 0.00091 0.00102 0.00016 D8 3.13799 0.00003 0.00031 0.00109 0.00147 3.13946 D9 3.13012 -0.00002 0.00385 -0.00068 0.00366 3.13377 D10 -0.01422 -0.00001 0.00418 -0.00050 0.00411 -0.01011 D11 3.13872 0.00001 0.00096 -0.00008 0.00093 3.13965 D12 -0.00041 0.00000 -0.00022 0.00036 0.00016 -0.00025 D13 0.00090 -0.00001 0.00055 -0.00092 -0.00041 0.00048 D14 -3.13823 -0.00001 -0.00063 -0.00048 -0.00118 -3.13941 D15 0.32995 -0.00003 -0.01406 -0.00067 -0.01467 0.31528 D16 0.03942 0.00000 -0.00066 -0.00060 -0.00181 0.03761 D17 -3.14145 -0.00001 -0.00008 -0.00007 -0.00014 -3.14159 D18 -0.00013 0.00001 0.00020 0.00020 0.00047 0.00034 D19 0.00260 -0.00001 -0.00125 0.00038 -0.00090 0.00170 D20 -3.13926 0.00001 -0.00097 0.00065 -0.00029 -3.13956 D21 0.00061 -0.00002 -0.00011 -0.00069 -0.00092 -0.00031 D22 -3.13816 -0.00004 -0.00047 -0.00088 -0.00139 -3.13954 D23 -3.14126 0.00000 0.00017 -0.00042 -0.00031 -3.14157 D24 0.00316 -0.00002 -0.00020 -0.00061 -0.00077 0.00239 D25 2.16361 -0.00007 -0.02928 -0.00124 -0.03041 2.13320 D26 -2.00275 -0.00008 -0.03094 -0.00009 -0.03123 -2.03398 D27 0.07057 -0.00002 -0.02494 0.00028 -0.02339 0.04718 D28 -0.98118 -0.00006 -0.02888 -0.00103 -0.02988 -1.01106 D29 1.13564 -0.00007 -0.03053 0.00012 -0.03070 1.10494 D30 -3.07422 -0.00001 -0.02454 0.00049 -0.02286 -3.09708 D31 1.73577 -0.00006 0.01149 -0.00068 0.01000 1.74577 D32 -2.45351 0.00000 0.01241 -0.00164 0.01025 -2.44325 D33 -0.29505 0.00013 0.01132 -0.00013 0.01101 -0.28404 D34 -0.14560 0.00001 0.05838 -0.00002 0.05845 -0.08716 D35 -2.21257 0.00002 0.05934 0.00234 0.06225 -2.15033 D36 1.91365 -0.00010 0.05982 -0.00046 0.05950 1.97315 D37 -1.08895 -0.00012 0.00708 -0.00112 0.00674 -1.08221 D38 0.53794 -0.00012 0.00674 -0.00038 0.00553 0.54347 D39 0.10293 -0.00001 -0.04639 0.00002 -0.04647 0.05645 D40 -1.27895 -0.00002 -0.05244 0.00032 -0.05311 -1.33206 Item Value Threshold Converged? Maximum Force 0.000342 0.000015 NO RMS Force 0.000093 0.000010 NO Maximum Displacement 0.035008 0.000060 NO RMS Displacement 0.009677 0.000040 NO Predicted change in Energy=-1.132560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.910881 2.464275 -2.256390 2 6 0 4.751397 3.153921 -2.041229 3 1 0 6.982740 2.726905 -2.298690 4 1 0 4.586163 4.197468 -1.852201 5 7 0 3.702236 2.225329 -2.102980 6 1 0 2.718147 2.436741 -1.980492 7 6 0 4.210373 0.996776 -2.350589 8 1 0 3.649975 0.085922 -2.452176 9 7 0 5.544048 1.123986 -2.445795 10 6 0 6.522126 0.024420 -2.715535 11 1 0 6.417095 -0.741083 -1.944285 12 1 0 6.325611 -0.389230 -3.707022 13 1 0 7.525732 0.490289 -2.676973 14 17 0 9.037732 2.187977 -2.502654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366130 0.000000 3 H 1.104375 2.286377 0.000000 4 H 2.218604 1.073324 2.847014 0.000000 5 N 2.226824 1.402439 3.324393 2.175672 0.000000 6 H 3.204752 2.156882 4.286281 2.570233 1.013968 7 C 2.248145 2.245369 3.268342 3.260987 1.352352 8 H 3.287338 3.285517 4.255076 4.259251 2.168347 9 N 1.402432 2.216440 2.158894 3.273559 2.173189 10 C 2.556819 3.658407 2.772967 4.680558 3.629187 11 H 3.260059 4.237334 3.531643 5.267834 4.024331 12 H 3.227820 4.219826 3.482171 5.244410 4.036207 13 H 2.584812 3.898210 2.332464 4.802550 4.237800 14 Cl 3.148680 4.417990 2.134253 4.927232 5.350575 6 7 8 9 10 6 H 0.000000 7 C 2.106469 0.000000 8 H 2.572380 1.074254 0.000000 9 N 3.150485 1.343107 2.159891 0.000000 10 C 4.563972 2.534337 2.884856 1.496142 0.000000 11 H 4.876689 2.838108 2.932378 2.119482 1.091720 12 H 4.897021 2.869696 2.993232 2.119282 1.092141 13 H 5.233225 3.369668 3.903273 2.093343 1.107134 14 Cl 6.345999 4.974483 5.783521 3.652552 3.324841 11 12 13 14 11 H 0.000000 12 H 1.799837 0.000000 13 H 1.811681 1.809653 0.000000 14 Cl 3.969750 3.930407 2.280060 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 0.292633 -0.714057 -0.020771 2 6 0 1.451381 -1.437592 -0.010241 3 1 0 -0.784228 -0.958862 -0.030019 4 1 0 1.610118 -2.499105 -0.014206 5 7 0 2.510632 -0.518716 0.011880 6 1 0 3.496801 -0.754126 0.025454 7 6 0 2.009214 0.737241 0.014465 8 1 0 2.577870 1.648516 0.029564 9 7 0 0.670026 0.636549 -0.004868 10 6 0 -0.304033 1.772153 -0.012219 11 1 0 -0.131326 2.393548 0.868629 12 1 0 -0.169588 2.348304 -0.930232 13 1 0 -1.310927 1.312839 0.018455 14 17 0 -2.838147 -0.380142 0.009168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4066279 1.0588418 0.8584990 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 337.4649875550 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000415 0.000128 0.000113 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) = -722.666192858 A.U. after 10 cycles NFock= 10 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 -0.000018130 0.000027549 -0.000087320 2 6 -0.000066944 -0.000066672 0.000073567 3 1 0.000097055 0.000113971 0.000130403 4 1 0.000007933 0.000001588 -0.000043758 5 7 0.000042607 0.000019792 0.000017113 6 1 0.000015909 -0.000009468 -0.000015216 7 6 -0.000072384 -0.000103193 0.000013513 8 1 0.000077913 0.000139015 0.000019580 9 7 -0.000123952 -0.000038947 -0.000076973 10 6 0.000512826 0.000060414 0.000046363 11 1 -0.000070033 0.000068285 0.000052481 12 1 0.000162112 0.000144788 0.000188129 13 1 -0.000430272 -0.000254930 -0.000335445 14 17 -0.000134640 -0.000102192 0.000017564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512826 RMS 0.000145361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369367 RMS 0.000063815 Search for a local minimum. Step number 40 out of a maximum of 93 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 36 37 38 39 40 DE= -1.39D-05 DEPred=-1.13D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.5409D+00 4.6243D-01 Trust test= 1.23D+00 RLast= 1.54D-01 DXMaxT set to 1.51D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00068 0.00877 0.00928 0.01023 Eigenvalues --- 0.01187 0.01610 0.02142 0.02360 0.03042 Eigenvalues --- 0.03705 0.04229 0.05456 0.05991 0.07092 Eigenvalues --- 0.08721 0.09167 0.13320 0.15649 0.16088 Eigenvalues --- 0.16479 0.23753 0.25518 0.27371 0.28028 Eigenvalues --- 0.31405 0.33122 0.33779 0.37061 0.37409 Eigenvalues --- 0.37556 0.41483 0.46011 0.47902 0.51077 Eigenvalues --- 0.61781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.80596515D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32155 -0.20501 -0.16584 0.15116 -0.23802 RFO-DIIS coefs: 0.27449 0.03803 -0.17635 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00482565 RMS(Int)= 0.00037572 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00037507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58161 0.00000 0.00030 -0.00023 0.00004 2.58165 R2 2.08697 0.00006 -0.00004 0.00020 0.00017 2.08714 R3 2.65021 0.00006 -0.00061 0.00075 0.00002 2.65024 R4 2.02829 -0.00001 -0.00002 0.00000 -0.00001 2.02827 R5 2.65022 -0.00006 -0.00014 -0.00001 -0.00003 2.65019 R6 4.03315 -0.00002 -0.00018 -0.00155 -0.00174 4.03142 R7 1.91612 -0.00002 0.00008 -0.00009 -0.00001 1.91611 R8 2.55557 -0.00003 -0.00002 -0.00012 -0.00003 2.55554 R9 2.03004 -0.00016 0.00044 -0.00062 -0.00018 2.02986 R10 2.53810 -0.00002 0.00048 -0.00040 0.00002 2.53812 R11 2.82730 0.00007 0.00027 0.00003 0.00031 2.82761 R12 2.06305 0.00000 -0.00019 0.00016 -0.00003 2.06303 R13 2.06385 -0.00011 -0.00113 0.00054 -0.00036 2.06349 R14 2.09218 -0.00037 -0.00016 -0.00122 -0.00103 2.09115 R15 7.42739 -0.00024 0.00673 -0.00025 0.00607 7.43347 R16 4.30869 0.00014 -0.00338 0.00023 -0.00276 4.30593 A1 2.35991 0.00002 -0.00028 -0.00029 -0.00003 2.35988 A2 1.85638 -0.00003 0.00016 -0.00025 -0.00004 1.85634 A3 2.06686 0.00001 0.00034 0.00053 0.00009 2.06695 A4 2.27734 -0.00002 0.00007 -0.00020 -0.00010 2.27725 A5 1.86894 0.00002 -0.00016 0.00023 -0.00002 1.86892 A6 2.13690 0.00000 0.00010 -0.00003 0.00012 2.13701 A7 2.64272 -0.00012 0.00143 -0.00092 -0.00081 2.64191 A8 2.19282 0.00000 0.00071 -0.00063 0.00007 2.19289 A9 1.90549 0.00002 0.00016 -0.00012 0.00008 1.90557 A10 2.18487 -0.00002 -0.00087 0.00075 -0.00014 2.18473 A11 2.20381 -0.00001 0.00013 -0.00014 0.00004 2.20385 A12 1.87553 0.00001 -0.00019 0.00023 -0.00007 1.87547 A13 2.20384 0.00000 0.00006 -0.00009 0.00002 2.20387 A14 1.91843 -0.00002 0.00003 -0.00009 0.00005 1.91848 A15 2.16003 0.00001 0.00102 -0.00007 0.00023 2.16026 A16 2.20473 0.00001 -0.00105 0.00016 -0.00028 2.20445 A17 1.90188 -0.00008 -0.00008 -0.00052 -0.00042 1.90146 A18 1.90118 0.00000 0.00017 -0.00017 0.00015 1.90133 A19 1.85154 0.00005 0.00117 -0.00002 0.00011 1.85165 A20 1.93741 0.00002 0.00042 0.00036 0.00063 1.93804 A21 1.93655 0.00000 -0.00041 0.00009 -0.00040 1.93616 A22 1.93275 0.00001 -0.00120 0.00023 -0.00010 1.93266 A23 0.86230 -0.00002 -0.00476 -0.00031 -0.00514 0.85715 A24 2.73155 -0.00003 0.00214 -0.00019 0.00045 2.73200 A25 1.08202 0.00008 0.00274 0.00059 0.00217 1.08419 A26 1.11164 0.00008 0.00054 0.00067 0.00092 1.11257 A27 0.24865 -0.00001 -0.00440 0.00006 -0.00410 0.24454 D1 0.00732 0.00003 -0.00198 0.00100 -0.00112 0.00620 D2 -3.13158 0.00001 -0.00245 0.00040 -0.00229 -3.13387 D3 3.13895 0.00002 0.00071 0.00033 0.00107 3.14002 D4 0.00005 0.00000 0.00024 -0.00026 -0.00011 -0.00005 D5 3.08531 0.00000 0.01629 -0.00013 0.01639 3.10171 D6 -0.04541 0.00001 0.01339 0.00060 0.01401 -0.03140 D7 0.00016 -0.00001 -0.00019 0.00013 0.00006 0.00023 D8 3.13946 0.00001 0.00054 0.00003 0.00069 3.14015 D9 3.13377 -0.00002 0.00189 -0.00041 0.00182 3.13559 D10 -0.01011 0.00000 0.00262 -0.00051 0.00244 -0.00767 D11 3.13965 0.00001 0.00048 0.00020 0.00073 3.14037 D12 -0.00025 0.00000 -0.00022 0.00032 0.00011 -0.00013 D13 0.00048 -0.00001 0.00005 -0.00033 -0.00033 0.00015 D14 -3.13941 -0.00001 -0.00065 -0.00022 -0.00094 -3.14035 D15 0.31528 -0.00004 -0.01583 -0.00034 -0.01631 0.29896 D16 0.03761 -0.00001 -0.01105 -0.00030 -0.01160 0.02600 D17 -3.14159 0.00000 0.00027 -0.00030 -0.00005 3.14154 D18 0.00034 -0.00001 0.00011 -0.00024 -0.00007 0.00027 D19 0.00170 -0.00001 -0.00043 -0.00019 -0.00066 0.00103 D20 -3.13956 -0.00001 -0.00060 -0.00012 -0.00068 -3.14024 D21 -0.00031 0.00001 0.00005 0.00007 0.00001 -0.00031 D22 -3.13954 -0.00001 -0.00071 0.00017 -0.00064 -3.14018 D23 -3.14157 0.00001 -0.00011 0.00013 -0.00001 -3.14158 D24 0.00239 -0.00001 -0.00087 0.00024 -0.00066 0.00173 D25 2.13320 -0.00002 -0.01401 0.00013 -0.01381 2.11939 D26 -2.03398 -0.00004 -0.01345 0.00014 -0.01321 -2.04719 D27 0.04718 0.00000 -0.01413 0.00031 -0.01318 0.03400 D28 -1.01106 0.00001 -0.01316 0.00001 -0.01308 -1.02415 D29 1.10494 -0.00002 -0.01259 0.00002 -0.01248 1.09246 D30 -3.09708 0.00002 -0.01328 0.00019 -0.01245 -3.10954 D31 1.74577 0.00003 0.00314 -0.00023 0.00273 1.74850 D32 -2.44325 -0.00006 0.00340 -0.00076 0.00269 -2.44056 D33 -0.28404 -0.00004 0.00230 -0.00023 0.00256 -0.28148 D34 -0.08716 0.00002 0.02423 0.00007 0.02422 -0.06294 D35 -2.15033 0.00008 0.02385 0.00066 0.02487 -2.12546 D36 1.97315 0.00005 0.02448 -0.00002 0.02442 1.99757 D37 -1.08221 -0.00002 0.00678 -0.00050 0.00646 -1.07575 D38 0.54347 -0.00001 0.00487 -0.00010 0.00467 0.54814 D39 0.05645 -0.00001 -0.01497 -0.00016 -0.01542 0.04103 D40 -1.33206 -0.00004 -0.01966 0.00008 -0.01977 -1.35183 Item Value Threshold Converged? Maximum Force 0.000369 0.000015 NO RMS Force 0.000064 0.000010 NO Maximum Displacement 0.015566 0.000060 NO RMS Displacement 0.004828 0.000040 NO Predicted change in Energy=-1.430228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.911300 2.463801 -2.251742 2 6 0 4.751559 3.153510 -2.038032 3 1 0 6.983343 2.726352 -2.292195 4 1 0 4.586358 4.196836 -1.847796 5 7 0 3.702135 2.225605 -2.104987 6 1 0 2.717754 2.437228 -1.985269 7 6 0 4.210264 0.997376 -2.354128 8 1 0 3.649730 0.087141 -2.459438 9 7 0 5.544268 1.124156 -2.445362 10 6 0 6.522406 0.024231 -2.714332 11 1 0 6.423598 -0.735902 -1.936993 12 1 0 6.320347 -0.396118 -3.701671 13 1 0 7.525075 0.491505 -2.685210 14 17 0 9.036120 2.187976 -2.509859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366151 0.000000 3 H 1.104467 2.286465 0.000000 4 H 2.218570 1.073317 2.846990 0.000000 5 N 2.226810 1.402420 3.324474 2.175718 0.000000 6 H 3.204754 2.156898 4.286380 2.570369 1.013964 7 C 2.248201 2.245402 3.268511 3.261036 1.352335 8 H 3.287301 3.285457 4.255160 4.259221 2.168273 9 N 1.402444 2.216435 2.159035 3.273536 2.173131 10 C 2.557135 3.658643 2.773467 4.680790 3.629225 11 H 3.255705 4.234791 3.525151 5.264533 4.025557 12 H 3.232452 4.222399 3.489413 5.247742 4.034584 13 H 2.584979 3.898397 2.332912 4.802791 4.237762 14 Cl 3.147571 4.417277 2.133335 4.926888 5.349461 6 7 8 9 10 6 H 0.000000 7 C 2.106375 0.000000 8 H 2.572222 1.074158 0.000000 9 N 3.150401 1.343117 2.159831 0.000000 10 C 4.563931 2.534316 2.884649 1.496307 0.000000 11 H 4.878972 2.842025 2.940186 2.119311 1.091706 12 H 4.894136 2.865336 2.984775 2.119397 1.091952 13 H 5.233172 3.369494 3.902919 2.093172 1.106588 14 Cl 6.345004 4.972994 5.781803 3.650877 3.323005 11 12 13 14 11 H 0.000000 12 H 1.800056 0.000000 13 H 1.810969 1.808987 0.000000 14 Cl 3.962640 3.933622 2.278601 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 0.292588 -0.714524 -0.014979 2 6 0 1.451791 -1.437408 -0.007311 3 1 0 -0.784235 -0.960001 -0.021242 4 1 0 1.611009 -2.498845 -0.010416 5 7 0 2.510575 -0.517893 0.008561 6 1 0 3.496944 -0.752641 0.018226 7 6 0 2.008545 0.737803 0.010364 8 1 0 2.576709 1.649334 0.021228 9 7 0 0.669340 0.636319 -0.003512 10 6 0 -0.305184 1.771752 -0.008762 11 1 0 -0.137631 2.386759 0.877531 12 1 0 -0.166039 2.353979 -0.922003 13 1 0 -1.311619 1.312255 0.013353 14 17 0 -2.837117 -0.380327 0.006595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078393 1.0593728 0.8588682 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 337.5022160958 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 0.000035 -0.000127 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) = -722.666197027 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000015184 0.000030301 -0.000013985 2 6 -0.000044665 -0.000082621 0.000017898 3 1 0.000032716 0.000087297 0.000067939 4 1 -0.000002806 0.000000161 -0.000016597 5 7 -0.000012056 0.000027261 0.000009514 6 1 0.000013605 0.000003314 -0.000006300 7 6 0.000003076 -0.000015652 0.000020796 8 1 0.000041337 0.000081725 0.000011191 9 7 -0.000074155 -0.000097123 -0.000097593 10 6 0.000231846 0.000062494 0.000060026 11 1 -0.000037597 0.000022858 0.000017497 12 1 0.000056544 0.000065226 0.000107890 13 1 -0.000162214 -0.000127581 -0.000191678 14 17 -0.000030446 -0.000057661 0.000013401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231846 RMS 0.000073242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153160 RMS 0.000032892 Search for a local minimum. Step number 41 out of a maximum of 93 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 36 37 38 39 40 41 DE= -4.17D-06 DEPred=-1.43D-06 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 2.5409D+00 2.0174D-01 Trust test= 2.91D+00 RLast= 6.72D-02 DXMaxT set to 1.51D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00021 0.00069 0.00780 0.00910 0.00993 Eigenvalues --- 0.01126 0.01552 0.02105 0.02143 0.02775 Eigenvalues --- 0.03096 0.04244 0.05397 0.05972 0.07094 Eigenvalues --- 0.08706 0.09158 0.13271 0.15634 0.16088 Eigenvalues --- 0.16450 0.23192 0.25161 0.25846 0.27811 Eigenvalues --- 0.31020 0.33051 0.33650 0.36568 0.37136 Eigenvalues --- 0.37550 0.41282 0.46009 0.47906 0.50493 Eigenvalues --- 0.61781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.17394315D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87462 -0.53788 -0.32048 -0.15838 0.22461 RFO-DIIS coefs: -0.15200 0.23973 -0.17023 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00899138 RMS(Int)= 0.00023324 Iteration 2 RMS(Cart)= 0.00007133 RMS(Int)= 0.00021908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00001 0.00024 -0.00014 0.00009 2.58174 R2 2.08714 0.00006 0.00009 0.00008 0.00021 2.08735 R3 2.65024 0.00005 -0.00012 0.00020 0.00005 2.65029 R4 2.02827 0.00000 -0.00002 0.00001 -0.00001 2.02827 R5 2.65019 -0.00006 -0.00009 -0.00015 -0.00020 2.65000 R6 4.03142 0.00003 -0.00008 0.00082 0.00077 4.03218 R7 1.91611 -0.00001 0.00003 -0.00004 -0.00001 1.91610 R8 2.55554 -0.00002 -0.00009 0.00004 -0.00001 2.55553 R9 2.02986 -0.00009 -0.00003 -0.00017 -0.00020 2.02966 R10 2.53812 -0.00002 0.00041 -0.00039 0.00000 2.53812 R11 2.82761 0.00001 0.00041 -0.00007 0.00033 2.82794 R12 2.06303 0.00000 -0.00015 0.00010 -0.00005 2.06297 R13 2.06349 -0.00006 -0.00067 0.00021 -0.00028 2.06321 R14 2.09115 -0.00015 -0.00074 -0.00001 -0.00046 2.09069 R15 7.43347 -0.00011 0.01745 -0.00019 0.01691 7.45038 R16 4.30593 0.00006 -0.00239 -0.00059 -0.00265 4.30328 A1 2.35988 0.00001 -0.00065 0.00011 -0.00038 2.35950 A2 1.85634 -0.00002 0.00000 -0.00007 -0.00006 1.85628 A3 2.06695 0.00001 0.00073 -0.00004 0.00046 2.06740 A4 2.27725 -0.00001 -0.00013 -0.00001 -0.00013 2.27712 A5 1.86892 0.00003 -0.00013 0.00026 0.00011 1.86903 A6 2.13701 -0.00002 0.00026 -0.00025 0.00002 2.13703 A7 2.64191 -0.00008 -0.00088 -0.00013 -0.00142 2.64049 A8 2.19289 0.00000 0.00041 -0.00028 0.00012 2.19301 A9 1.90557 -0.00001 0.00030 -0.00039 -0.00008 1.90549 A10 2.18473 0.00001 -0.00071 0.00067 -0.00004 2.18469 A11 2.20385 -0.00003 0.00020 -0.00028 -0.00006 2.20380 A12 1.87547 0.00004 -0.00026 0.00042 0.00012 1.87558 A13 2.20387 -0.00001 0.00007 -0.00015 -0.00006 2.20381 A14 1.91848 -0.00003 0.00009 -0.00023 -0.00009 1.91839 A15 2.16026 0.00001 0.00082 -0.00032 0.00024 2.16050 A16 2.20445 0.00003 -0.00091 0.00055 -0.00015 2.20429 A17 1.90146 -0.00003 -0.00046 0.00018 -0.00019 1.90127 A18 1.90133 -0.00001 0.00037 -0.00065 -0.00033 1.90099 A19 1.85165 0.00004 -0.00031 0.00076 -0.00018 1.85147 A20 1.93804 0.00000 0.00107 -0.00046 0.00054 1.93858 A21 1.93616 0.00000 -0.00112 -0.00001 -0.00114 1.93502 A22 1.93266 0.00000 0.00040 0.00021 0.00125 1.93391 A23 0.85715 -0.00001 -0.00994 -0.00029 -0.01025 0.84690 A24 2.73200 -0.00002 0.00283 -0.00039 0.00125 2.73325 A25 1.08419 0.00004 0.00338 -0.00010 0.00284 1.08702 A26 1.11257 0.00004 0.00053 0.00013 0.00061 1.11317 A27 0.24454 -0.00001 -0.00803 0.00004 -0.00785 0.23669 D1 0.00620 0.00001 -0.00297 -0.00046 -0.00351 0.00269 D2 -3.13387 0.00000 -0.00444 -0.00048 -0.00507 -3.13894 D3 3.14002 0.00001 0.00144 0.00003 0.00148 3.14150 D4 -0.00005 0.00000 -0.00004 0.00001 -0.00007 -0.00013 D5 3.10171 0.00001 0.02901 0.00026 0.02937 3.13108 D6 -0.03140 0.00001 0.02421 -0.00028 0.02392 -0.00748 D7 0.00023 -0.00001 -0.00004 -0.00004 -0.00002 0.00021 D8 3.14015 0.00001 0.00121 -0.00016 0.00111 3.14126 D9 3.13559 -0.00001 0.00347 0.00035 0.00398 3.13957 D10 -0.00767 0.00001 0.00472 0.00023 0.00511 -0.00256 D11 3.14037 0.00000 0.00087 0.00008 0.00097 3.14134 D12 -0.00013 0.00000 0.00010 0.00003 0.00014 0.00001 D13 0.00015 0.00000 -0.00046 0.00006 -0.00044 -0.00029 D14 -3.14035 0.00000 -0.00123 0.00001 -0.00127 3.14157 D15 0.29896 -0.00002 -0.02886 0.00020 -0.02870 0.27026 D16 0.02600 -0.00001 -0.01987 0.00018 -0.01986 0.00614 D17 3.14154 0.00000 0.00018 -0.00016 0.00001 3.14156 D18 0.00027 -0.00001 -0.00012 -0.00005 -0.00015 0.00012 D19 0.00103 0.00000 -0.00058 -0.00021 -0.00081 0.00022 D20 -3.14024 -0.00001 -0.00089 -0.00010 -0.00097 -3.14121 D21 -0.00031 0.00001 0.00010 0.00006 0.00010 -0.00021 D22 -3.14018 -0.00001 -0.00119 0.00018 -0.00106 -3.14124 D23 -3.14158 0.00001 -0.00021 0.00017 -0.00006 3.14155 D24 0.00173 -0.00001 -0.00150 0.00029 -0.00122 0.00051 D25 2.11939 0.00000 -0.02628 0.00033 -0.02590 2.09349 D26 -2.04719 -0.00003 -0.02504 -0.00051 -0.02556 -2.07275 D27 0.03400 -0.00001 -0.02454 -0.00018 -0.02436 0.00964 D28 -1.02415 0.00001 -0.02482 0.00019 -0.02458 -1.04873 D29 1.09246 -0.00001 -0.02358 -0.00065 -0.02424 1.06822 D30 -3.10954 0.00001 -0.02308 -0.00032 -0.02304 -3.13258 D31 1.74850 0.00002 0.00517 0.00036 0.00559 1.75408 D32 -2.44056 -0.00003 0.00549 -0.00011 0.00547 -2.43509 D33 -0.28148 -0.00002 0.00509 -0.00030 0.00529 -0.27619 D34 -0.06294 0.00002 0.04454 0.00027 0.04478 -0.01816 D35 -2.12546 0.00004 0.04588 -0.00039 0.04571 -2.07974 D36 1.99757 0.00003 0.04502 0.00005 0.04494 2.04250 D37 -1.07575 -0.00002 0.01179 -0.00034 0.01155 -1.06420 D38 0.54814 0.00001 0.00781 0.00055 0.00828 0.55641 D39 0.04103 -0.00001 -0.02843 -0.00023 -0.02884 0.01220 D40 -1.35183 -0.00001 -0.03710 0.00067 -0.03660 -1.38843 Item Value Threshold Converged? Maximum Force 0.000153 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.028359 0.000060 NO RMS Displacement 0.009004 0.000040 NO Predicted change in Energy=-3.000330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.911960 2.462570 -2.243076 2 6 0 4.751783 3.152534 -2.032267 3 1 0 6.984180 2.725296 -2.280562 4 1 0 4.586690 4.195392 -1.839421 5 7 0 3.701757 2.226211 -2.108851 6 1 0 2.716922 2.438435 -1.994080 7 6 0 4.209899 0.998557 -2.360738 8 1 0 3.648973 0.089525 -2.473027 9 7 0 5.544496 1.124175 -2.444570 10 6 0 6.522787 0.023796 -2.712099 11 1 0 6.436300 -0.726501 -1.923849 12 1 0 6.309403 -0.409253 -3.691372 13 1 0 7.524035 0.494288 -2.700217 14 17 0 9.035073 2.188673 -2.522885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366199 0.000000 3 H 1.104576 2.286434 0.000000 4 H 2.218546 1.073312 2.846708 0.000000 5 N 2.226854 1.402317 3.324587 2.175631 0.000000 6 H 3.204817 2.156863 4.286474 2.570379 1.013958 7 C 2.248153 2.245250 3.268745 3.260904 1.352328 8 H 3.287146 3.285191 4.255342 4.258979 2.168141 9 N 1.402473 2.216444 2.159439 3.273525 2.173219 10 C 2.557482 3.658911 2.774385 4.681052 3.629429 11 H 3.247617 4.230397 3.513164 5.258632 4.028705 12 H 3.240817 4.226716 3.503014 5.253591 4.031112 13 H 2.584937 3.898436 2.333442 4.802825 4.237815 14 Cl 3.147563 4.417727 2.133740 4.927693 5.349495 6 7 8 9 10 6 H 0.000000 7 C 2.106340 0.000000 8 H 2.572059 1.074051 0.000000 9 N 3.150460 1.343115 2.159703 0.000000 10 C 4.564060 2.534376 2.884490 1.496483 0.000000 11 H 4.884212 2.850185 2.955788 2.119308 1.091679 12 H 4.888358 2.856647 2.968338 2.119198 1.091806 13 H 5.233228 3.369425 3.902762 2.093009 1.106346 14 Cl 6.345160 4.972421 5.780915 3.650125 3.321758 11 12 13 14 11 H 0.000000 12 H 1.800246 0.000000 13 H 1.810039 1.809449 0.000000 14 Cl 3.951039 3.942571 2.277197 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 0.292880 -0.715025 -0.004197 2 6 0 1.452644 -1.437134 -0.001973 3 1 0 -0.783805 -0.961674 -0.005555 4 1 0 1.612432 -2.498485 -0.003119 5 7 0 2.510906 -0.517050 0.002395 6 1 0 3.497480 -0.751093 0.005060 7 6 0 2.008083 0.738323 0.002833 8 1 0 2.575710 1.650120 0.005829 9 7 0 0.668869 0.636105 -0.000958 10 6 0 -0.306221 1.771295 -0.002398 11 1 0 -0.148893 2.374560 0.893751 12 1 0 -0.157008 2.364980 -0.906452 13 1 0 -1.312299 1.311112 0.003917 14 17 0 -2.836844 -0.380450 0.001819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4093787 1.0594310 0.8589395 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 337.5129869824 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000297 0.000074 -0.000125 Ang= -0.04 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -722.666200126 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000013727 0.000076388 0.000059176 2 6 0.000016825 -0.000023713 -0.000028562 3 1 -0.000049509 0.000007105 -0.000009079 4 1 -0.000002709 0.000001016 0.000010977 5 7 -0.000010865 -0.000016542 -0.000009329 6 1 0.000011520 0.000011610 -0.000001280 7 6 0.000031223 0.000002384 0.000017025 8 1 0.000000463 0.000013075 0.000002853 9 7 -0.000048948 -0.000089741 -0.000035546 10 6 0.000044727 0.000166844 -0.000008981 11 1 -0.000017981 -0.000018703 0.000006328 12 1 0.000028237 -0.000007456 0.000054117 13 1 -0.000013717 -0.000107817 -0.000065877 14 17 -0.000002994 -0.000014450 0.000008178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166844 RMS 0.000043276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056341 RMS 0.000015840 Search for a local minimum. Step number 42 out of a maximum of 93 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 36 37 38 39 40 41 42 DE= -3.10D-06 DEPred=-3.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5409D+00 3.7274D-01 Trust test= 1.03D+00 RLast= 1.24D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00021 0.00064 0.00779 0.00912 0.00989 Eigenvalues --- 0.01121 0.01555 0.02077 0.02146 0.02655 Eigenvalues --- 0.03098 0.04238 0.05390 0.05975 0.07133 Eigenvalues --- 0.08752 0.09191 0.13251 0.15633 0.16088 Eigenvalues --- 0.16448 0.23207 0.25214 0.25814 0.27807 Eigenvalues --- 0.30962 0.32970 0.33599 0.36656 0.37144 Eigenvalues --- 0.37551 0.41302 0.46008 0.47905 0.50447 Eigenvalues --- 0.61840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.08458491D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58504 -0.88715 0.20392 0.12420 0.03488 RFO-DIIS coefs: -0.06090 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00251346 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00002149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58174 -0.00003 0.00002 -0.00006 -0.00005 2.58170 R2 2.08735 -0.00002 0.00001 -0.00014 -0.00013 2.08722 R3 2.65029 0.00005 0.00001 0.00015 0.00017 2.65046 R4 2.02827 0.00000 0.00000 0.00001 0.00001 2.02827 R5 2.65000 -0.00001 -0.00009 0.00007 -0.00002 2.64997 R6 4.03218 0.00003 0.00090 0.00006 0.00095 4.03314 R7 1.91610 -0.00001 -0.00001 -0.00001 -0.00002 1.91608 R8 2.55553 -0.00001 0.00002 -0.00004 -0.00001 2.55551 R9 2.02966 -0.00001 -0.00005 -0.00001 -0.00005 2.02961 R10 2.53812 -0.00003 -0.00005 0.00002 -0.00003 2.53809 R11 2.82794 -0.00002 0.00006 -0.00008 -0.00002 2.82792 R12 2.06297 0.00002 -0.00001 0.00006 0.00005 2.06303 R13 2.06321 -0.00002 -0.00008 -0.00007 -0.00015 2.06306 R14 2.09069 -0.00006 -0.00023 -0.00006 -0.00033 2.09036 R15 7.45038 -0.00004 0.00498 -0.00001 0.00499 7.45537 R16 4.30328 0.00002 -0.00028 -0.00012 -0.00042 4.30286 A1 2.35950 0.00002 -0.00012 0.00009 -0.00002 2.35948 A2 1.85628 -0.00001 -0.00001 -0.00001 -0.00003 1.85625 A3 2.06740 -0.00001 0.00013 -0.00008 0.00005 2.06745 A4 2.27712 0.00000 -0.00003 0.00001 -0.00002 2.27710 A5 1.86903 0.00001 0.00007 -0.00005 0.00002 1.86905 A6 2.13703 -0.00001 -0.00004 0.00004 0.00000 2.13703 A7 2.64049 -0.00001 -0.00054 -0.00018 -0.00074 2.63975 A8 2.19301 -0.00001 0.00003 -0.00007 -0.00004 2.19296 A9 1.90549 0.00000 -0.00009 0.00011 0.00002 1.90552 A10 2.18469 0.00001 0.00006 -0.00004 0.00002 2.18471 A11 2.20380 -0.00001 -0.00006 0.00001 -0.00005 2.20375 A12 1.87558 0.00000 0.00010 -0.00009 0.00001 1.87560 A13 2.20381 0.00000 -0.00004 0.00008 0.00004 2.20384 A14 1.91839 -0.00001 -0.00007 0.00004 -0.00003 1.91836 A15 2.16050 0.00000 0.00007 0.00018 0.00025 2.16075 A16 2.20429 0.00001 0.00000 -0.00022 -0.00022 2.20408 A17 1.90127 -0.00002 -0.00004 -0.00017 -0.00021 1.90106 A18 1.90099 0.00001 -0.00015 0.00029 0.00015 1.90114 A19 1.85147 0.00004 0.00034 0.00021 0.00055 1.85202 A20 1.93858 -0.00002 0.00007 -0.00028 -0.00020 1.93838 A21 1.93502 0.00000 -0.00025 -0.00013 -0.00033 1.93469 A22 1.93391 -0.00001 0.00004 0.00011 0.00008 1.93399 A23 0.84690 -0.00001 -0.00302 -0.00024 -0.00326 0.84365 A24 2.73325 -0.00003 -0.00025 -0.00041 -0.00060 2.73266 A25 1.08702 0.00001 0.00066 0.00020 0.00087 1.08790 A26 1.11317 0.00002 0.00032 0.00028 0.00056 1.11374 A27 0.23669 0.00000 -0.00242 -0.00003 -0.00248 0.23421 D1 0.00269 -0.00001 -0.00103 -0.00052 -0.00153 0.00116 D2 -3.13894 0.00000 -0.00135 -0.00028 -0.00159 -3.14053 D3 3.14150 0.00000 0.00035 -0.00018 0.00017 -3.14152 D4 -0.00013 0.00000 0.00004 0.00006 0.00011 -0.00002 D5 3.13108 0.00000 0.00732 -0.00006 0.00723 3.13831 D6 -0.00748 0.00000 0.00580 -0.00044 0.00537 -0.00210 D7 0.00021 -0.00001 -0.00009 -0.00008 -0.00019 0.00002 D8 3.14126 0.00000 0.00027 0.00003 0.00029 3.14155 D9 3.13957 0.00000 0.00101 0.00019 0.00117 3.14075 D10 -0.00256 0.00000 0.00138 0.00030 0.00165 -0.00091 D11 3.14134 0.00000 0.00022 -0.00004 0.00018 3.14152 D12 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 D13 -0.00029 0.00000 -0.00006 0.00018 0.00012 -0.00016 D14 3.14157 0.00000 -0.00026 0.00019 -0.00005 3.14152 D15 0.27026 0.00000 -0.00718 0.00015 -0.00702 0.26324 D16 0.00614 0.00000 -0.00443 0.00023 -0.00416 0.00198 D17 3.14156 0.00000 -0.00001 0.00003 0.00003 3.14158 D18 0.00012 -0.00001 -0.00009 -0.00003 -0.00012 0.00000 D19 0.00022 0.00000 -0.00020 0.00005 -0.00014 0.00008 D20 -3.14121 0.00000 -0.00028 -0.00001 -0.00030 -3.14151 D21 -0.00021 0.00001 0.00011 0.00007 0.00019 -0.00001 D22 -3.14124 0.00000 -0.00026 -0.00005 -0.00030 -3.14154 D23 3.14155 0.00000 0.00003 0.00001 0.00004 3.14159 D24 0.00051 0.00000 -0.00034 -0.00011 -0.00045 0.00006 D25 2.09349 0.00001 -0.00702 -0.00021 -0.00725 2.08624 D26 -2.07275 -0.00002 -0.00705 -0.00048 -0.00753 -2.08028 D27 0.00964 0.00000 -0.00690 -0.00008 -0.00705 0.00259 D28 -1.04873 0.00001 -0.00660 -0.00008 -0.00669 -1.05542 D29 1.06822 -0.00001 -0.00663 -0.00035 -0.00698 1.06124 D30 -3.13258 0.00000 -0.00647 0.00005 -0.00649 -3.13907 D31 1.75408 0.00002 0.00177 0.00021 0.00198 1.75606 D32 -2.43509 0.00000 0.00166 0.00001 0.00168 -2.43340 D33 -0.27619 -0.00002 0.00143 -0.00028 0.00117 -0.27502 D34 -0.01816 0.00000 0.01437 -0.00022 0.01416 -0.00400 D35 -2.07974 0.00000 0.01435 -0.00007 0.01426 -2.06548 D36 2.04250 0.00003 0.01440 0.00030 0.01470 2.05720 D37 -1.06420 0.00001 0.00294 0.00026 0.00321 -1.06099 D38 0.55641 0.00003 0.00312 0.00067 0.00381 0.56023 D39 0.01220 0.00000 -0.01009 0.00021 -0.00985 0.00234 D40 -1.38843 0.00001 -0.01130 0.00052 -0.01074 -1.39917 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.008853 0.000060 NO RMS Displacement 0.002514 0.000040 NO Predicted change in Energy=-2.972815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912099 2.462504 -2.240689 2 6 0 4.751739 3.152374 -2.030738 3 1 0 6.984245 2.725336 -2.277531 4 1 0 4.586535 4.195044 -1.836946 5 7 0 3.701680 2.226325 -2.109922 6 1 0 2.716726 2.438644 -1.996452 7 6 0 4.209950 0.998878 -2.362521 8 1 0 3.648982 0.090140 -2.476695 9 7 0 5.544663 1.124350 -2.444447 10 6 0 6.522887 0.023830 -2.711586 11 1 0 6.439697 -0.723617 -1.920241 12 1 0 6.306286 -0.413143 -3.688318 13 1 0 7.523897 0.494525 -2.704902 14 17 0 9.034871 2.188507 -2.526024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366175 0.000000 3 H 1.104507 2.286339 0.000000 4 H 2.218518 1.073316 2.846606 0.000000 5 N 2.226843 1.402306 3.324505 2.175623 0.000000 6 H 3.204782 2.156819 4.286363 2.570325 1.013947 7 C 2.248189 2.245253 3.268729 3.260908 1.352320 8 H 3.287172 3.285153 4.255338 4.258934 2.168084 9 N 1.402563 2.216476 2.159494 3.273565 2.173210 10 C 2.557721 3.659004 2.774778 4.681183 3.629352 11 H 3.245368 4.229033 3.509910 5.256841 4.029253 12 H 3.243510 4.228132 3.507135 5.255522 4.030149 13 H 2.585793 3.899169 2.334607 4.803674 4.238216 14 Cl 3.147729 4.418095 2.134245 4.928358 5.349533 6 7 8 9 10 6 H 0.000000 7 C 2.106335 0.000000 8 H 2.572004 1.074023 0.000000 9 N 3.150443 1.343098 2.159683 0.000000 10 C 4.563946 2.534215 2.884250 1.496473 0.000000 11 H 4.885306 2.852083 2.959718 2.119165 1.091707 12 H 4.886721 2.854150 2.963543 2.119238 1.091727 13 H 5.233583 3.369547 3.902636 2.093295 1.106173 14 Cl 6.345232 4.972104 5.780430 3.649745 3.321193 11 12 13 14 11 H 0.000000 12 H 1.800080 0.000000 13 H 1.809711 1.809294 0.000000 14 Cl 3.947451 3.945210 2.276975 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 0.293101 -0.715426 -0.001403 2 6 0 1.453147 -1.437041 -0.000652 3 1 0 -0.783410 -0.962529 -0.001720 4 1 0 1.613353 -2.498333 -0.001094 5 7 0 2.511045 -0.516545 0.000803 6 1 0 3.497692 -0.750240 0.001690 7 6 0 2.007760 0.738634 0.000950 8 1 0 2.575084 1.650593 0.001945 9 7 0 0.668594 0.635938 -0.000364 10 6 0 -0.306651 1.770983 -0.000780 11 1 0 -0.152175 2.370810 0.898203 12 1 0 -0.154503 2.368266 -0.901874 13 1 0 -1.312772 1.311269 0.000740 14 17 0 -2.836758 -0.380500 0.000608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099447 1.0594415 0.8589651 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 337.5156987498 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 0.000021 -0.000063 Ang= -0.01 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) = -722.666200482 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000007694 0.000017580 0.000025121 2 6 0.000012534 -0.000016149 -0.000015398 3 1 -0.000022172 -0.000008816 -0.000014544 4 1 -0.000002890 -0.000001157 0.000007495 5 7 -0.000016553 -0.000010204 -0.000002426 6 1 0.000001380 0.000009987 0.000000892 7 6 0.000036280 0.000035155 0.000001312 8 1 -0.000005869 -0.000006572 -0.000000604 9 7 -0.000005093 -0.000051994 -0.000015948 10 6 -0.000030720 0.000072468 -0.000002129 11 1 0.000006893 -0.000013519 0.000001151 12 1 -0.000019119 -0.000014085 0.000002212 13 1 0.000041431 -0.000014658 0.000011148 14 17 -0.000003795 0.000001964 0.000001718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072468 RMS 0.000020517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030711 RMS 0.000007216 Search for a local minimum. Step number 43 out of a maximum of 93 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 36 37 38 39 40 41 42 43 DE= -3.57D-07 DEPred=-2.97D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.69D-02 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00019 0.00063 0.00795 0.00917 0.00984 Eigenvalues --- 0.01128 0.01570 0.02024 0.02145 0.02462 Eigenvalues --- 0.03139 0.04234 0.05333 0.05901 0.06900 Eigenvalues --- 0.08678 0.09326 0.13016 0.15627 0.16084 Eigenvalues --- 0.16446 0.23379 0.25466 0.26137 0.27788 Eigenvalues --- 0.30923 0.33125 0.33545 0.36739 0.37166 Eigenvalues --- 0.37506 0.41247 0.46047 0.47918 0.50457 Eigenvalues --- 0.61740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.25121062D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05027 0.11803 -0.31037 0.13533 0.00674 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095360 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58170 -0.00001 0.00001 -0.00003 -0.00003 2.58167 R2 2.08722 -0.00002 0.00000 -0.00005 -0.00005 2.08717 R3 2.65046 0.00000 0.00001 0.00003 0.00004 2.65050 R4 2.02827 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64997 -0.00001 -0.00003 0.00002 -0.00001 2.64997 R6 4.03314 0.00000 0.00045 -0.00033 0.00012 4.03326 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55551 0.00000 0.00000 -0.00001 -0.00001 2.55551 R9 2.02961 0.00001 -0.00001 0.00002 0.00000 2.02961 R10 2.53809 -0.00002 -0.00001 -0.00003 -0.00004 2.53805 R11 2.82792 -0.00003 0.00001 -0.00008 -0.00007 2.82785 R12 2.06303 0.00001 0.00000 0.00004 0.00003 2.06306 R13 2.06306 0.00001 -0.00001 0.00001 0.00000 2.06306 R14 2.09036 0.00001 0.00003 0.00001 0.00004 2.09040 R15 7.45537 0.00001 0.00198 0.00008 0.00207 7.45743 R16 4.30286 -0.00001 -0.00001 -0.00006 -0.00008 4.30278 A1 2.35948 0.00000 -0.00007 0.00009 0.00002 2.35950 A2 1.85625 0.00000 -0.00001 0.00000 -0.00001 1.85624 A3 2.06745 0.00000 0.00008 -0.00009 -0.00002 2.06744 A4 2.27710 0.00000 -0.00001 0.00002 0.00001 2.27711 A5 1.86905 0.00001 0.00002 0.00000 0.00002 1.86908 A6 2.13703 -0.00001 -0.00001 -0.00002 -0.00003 2.13700 A7 2.63975 0.00001 -0.00018 0.00018 -0.00001 2.63974 A8 2.19296 0.00000 0.00001 -0.00005 -0.00004 2.19292 A9 1.90552 -0.00001 -0.00003 -0.00001 -0.00003 1.90548 A10 2.18471 0.00001 0.00002 0.00006 0.00007 2.18478 A11 2.20375 -0.00001 -0.00002 -0.00002 -0.00004 2.20371 A12 1.87560 0.00001 0.00003 0.00001 0.00004 1.87564 A13 2.20384 -0.00001 -0.00001 0.00001 -0.00001 2.20383 A14 1.91836 -0.00001 -0.00003 0.00000 -0.00003 1.91833 A15 2.16075 0.00000 0.00003 -0.00004 -0.00002 2.16073 A16 2.20408 0.00001 0.00000 0.00005 0.00005 2.20412 A17 1.90106 0.00001 0.00001 0.00002 0.00003 1.90109 A18 1.90114 -0.00001 -0.00006 0.00003 -0.00004 1.90111 A19 1.85202 0.00001 0.00001 0.00010 0.00011 1.85213 A20 1.93838 -0.00001 0.00000 -0.00010 -0.00011 1.93827 A21 1.93469 -0.00001 -0.00012 -0.00013 -0.00024 1.93444 A22 1.93399 0.00000 0.00017 0.00010 0.00026 1.93425 A23 0.84365 0.00000 -0.00103 -0.00011 -0.00114 0.84250 A24 2.73266 -0.00001 0.00005 -0.00014 -0.00008 2.73257 A25 1.08790 -0.00001 0.00022 -0.00004 0.00018 1.08808 A26 1.11374 0.00000 0.00002 0.00000 0.00002 1.11376 A27 0.23421 0.00000 -0.00078 0.00000 -0.00079 0.23343 D1 0.00116 0.00000 -0.00049 -0.00031 -0.00080 0.00036 D2 -3.14053 0.00000 -0.00058 -0.00022 -0.00080 -3.14133 D3 -3.14152 0.00000 0.00010 -0.00009 0.00001 -3.14150 D4 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D5 3.13831 0.00000 0.00290 0.00004 0.00293 3.14124 D6 -0.00210 0.00000 0.00225 -0.00020 0.00205 -0.00006 D7 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 D8 3.14155 0.00000 0.00009 -0.00003 0.00006 -3.14157 D9 3.14075 0.00000 0.00045 0.00019 0.00063 3.14138 D10 -0.00091 0.00000 0.00057 0.00014 0.00071 -0.00020 D11 3.14152 0.00000 0.00006 0.00001 0.00007 3.14159 D12 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D13 -0.00016 0.00000 -0.00002 0.00008 0.00007 -0.00009 D14 3.14152 0.00000 -0.00007 0.00007 0.00000 3.14152 D15 0.26324 0.00000 -0.00277 0.00010 -0.00267 0.26058 D16 0.00198 0.00000 -0.00189 0.00010 -0.00178 0.00020 D17 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D18 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D19 0.00008 0.00000 -0.00004 -0.00002 -0.00006 0.00002 D20 -3.14151 0.00000 -0.00008 0.00000 -0.00008 -3.14159 D21 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 D22 -3.14154 0.00000 -0.00009 0.00003 -0.00006 3.14158 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00006 0.00000 -0.00013 0.00005 -0.00008 -0.00002 D25 2.08624 0.00000 -0.00256 -0.00012 -0.00268 2.08356 D26 -2.08028 -0.00001 -0.00259 -0.00022 -0.00281 -2.08310 D27 0.00259 0.00000 -0.00242 -0.00004 -0.00247 0.00012 D28 -1.05542 0.00000 -0.00241 -0.00017 -0.00259 -1.05801 D29 1.06124 -0.00001 -0.00245 -0.00027 -0.00272 1.05852 D30 -3.13907 0.00000 -0.00228 -0.00009 -0.00237 -3.14145 D31 1.75606 0.00001 0.00058 0.00008 0.00067 1.75672 D32 -2.43340 0.00001 0.00055 0.00006 0.00062 -2.43279 D33 -0.27502 0.00000 0.00051 -0.00011 0.00041 -0.27461 D34 -0.00400 0.00000 0.00441 -0.00012 0.00429 0.00029 D35 -2.06548 -0.00001 0.00446 -0.00013 0.00432 -2.06116 D36 2.05720 0.00000 0.00443 0.00002 0.00445 2.06165 D37 -1.06099 0.00000 0.00114 0.00007 0.00121 -1.05977 D38 0.56023 0.00001 0.00088 0.00023 0.00112 0.56135 D39 0.00234 0.00000 -0.00284 0.00011 -0.00273 -0.00038 D40 -1.39917 0.00001 -0.00353 0.00028 -0.00325 -1.40242 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.002809 0.000060 NO RMS Displacement 0.000954 0.000040 NO Predicted change in Energy=-3.082602D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912164 2.462352 -2.239730 2 6 0 4.751775 3.152255 -2.030142 3 1 0 6.984296 2.725151 -2.276439 4 1 0 4.586572 4.194854 -1.835965 5 7 0 3.701634 2.226393 -2.110362 6 1 0 2.716651 2.438848 -1.997418 7 6 0 4.209917 0.999011 -2.363230 8 1 0 3.648883 0.090405 -2.478155 9 7 0 5.544674 1.124318 -2.444340 10 6 0 6.522917 0.023834 -2.711340 11 1 0 6.441067 -0.722650 -1.918921 12 1 0 6.305070 -0.414546 -3.687163 13 1 0 7.523850 0.494762 -2.706389 14 17 0 9.034787 2.188712 -2.527421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366161 0.000000 3 H 1.104481 2.286313 0.000000 4 H 2.218510 1.073317 2.846599 0.000000 5 N 2.226848 1.402302 3.324486 2.175603 0.000000 6 H 3.204773 2.156792 4.286329 2.570259 1.013946 7 C 2.248168 2.245221 3.268680 3.260873 1.352316 8 H 3.287159 3.285119 4.255296 4.258893 2.168063 9 N 1.402586 2.216478 2.159483 3.273571 2.173224 10 C 2.557695 3.658961 2.774729 4.681146 3.629336 11 H 3.244517 4.228588 3.508596 5.256223 4.029639 12 H 3.244377 4.228536 3.508445 5.256115 4.029732 13 H 2.585868 3.899228 2.334655 4.803741 4.238293 14 Cl 3.147764 4.418132 2.134309 4.928421 5.349568 6 7 8 9 10 6 H 0.000000 7 C 2.106370 0.000000 8 H 2.572032 1.074026 0.000000 9 N 3.150467 1.343077 2.159662 0.000000 10 C 4.563951 2.534190 2.884246 1.496435 0.000000 11 H 4.885950 2.852990 2.961433 2.119169 1.091725 12 H 4.886088 2.853176 2.961757 2.119179 1.091726 13 H 5.233668 3.369596 3.902687 2.093359 1.106194 14 Cl 6.345259 4.972094 5.780422 3.649757 3.321146 11 12 13 14 11 H 0.000000 12 H 1.800028 0.000000 13 H 1.809590 1.809471 0.000000 14 Cl 3.946351 3.946303 2.276934 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 0.293124 -0.715445 -0.000207 2 6 0 1.453180 -1.437016 -0.000087 3 1 0 -0.783360 -0.962551 -0.000170 4 1 0 1.613428 -2.498303 -0.000208 5 7 0 2.511069 -0.516514 0.000119 6 1 0 3.497708 -0.750242 0.000249 7 6 0 2.007735 0.738642 0.000138 8 1 0 2.575058 1.650605 0.000278 9 7 0 0.668590 0.635951 -0.000063 10 6 0 -0.306678 1.770927 -0.000106 11 1 0 -0.153293 2.369598 0.899855 12 1 0 -0.153391 2.369464 -0.900173 13 1 0 -1.312848 1.311269 -0.000137 14 17 0 -2.836770 -0.380503 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4100711 1.0594315 0.8589628 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 337.5164329409 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000008 -0.000004 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) = -722.666200517 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000002315 0.000003527 0.000011480 2 6 0.000007692 -0.000000434 -0.000007230 3 1 -0.000009220 -0.000005315 -0.000008627 4 1 -0.000000558 -0.000000664 0.000004112 5 7 -0.000003596 -0.000005189 -0.000000997 6 1 0.000000208 0.000002610 0.000000035 7 6 0.000008940 0.000012697 -0.000000639 8 1 -0.000004176 -0.000006341 -0.000000684 9 7 0.000006818 -0.000016899 -0.000002525 10 6 -0.000023037 0.000037832 -0.000003008 11 1 0.000003570 -0.000005532 -0.000000139 12 1 -0.000009087 -0.000009013 -0.000001882 13 1 0.000024790 -0.000010003 0.000009765 14 17 -0.000004659 0.000002726 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037832 RMS 0.000009968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016791 RMS 0.000003377 Search for a local minimum. Step number 44 out of a maximum of 93 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 36 37 38 39 40 41 42 43 44 DE= -3.45D-08 DEPred=-3.08D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.23D-02 DXMaxT set to 1.51D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00021 0.00063 0.00789 0.00893 0.00975 Eigenvalues --- 0.01125 0.01510 0.01906 0.02136 0.02347 Eigenvalues --- 0.03130 0.04204 0.05267 0.05799 0.06713 Eigenvalues --- 0.08536 0.09073 0.12899 0.15638 0.16084 Eigenvalues --- 0.16440 0.23504 0.25573 0.25728 0.27788 Eigenvalues --- 0.31014 0.33069 0.33442 0.35904 0.37104 Eigenvalues --- 0.37582 0.41206 0.46045 0.47924 0.50522 Eigenvalues --- 0.61367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.87302185D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98691 -1.11866 0.07456 0.05719 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014507 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58167 -0.00001 -0.00003 0.00001 -0.00002 2.58165 R2 2.08717 -0.00001 -0.00004 0.00000 -0.00004 2.08712 R3 2.65050 0.00000 0.00002 -0.00001 0.00001 2.65051 R4 2.02828 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64997 0.00000 0.00001 0.00000 0.00001 2.64998 R6 4.03326 0.00000 -0.00005 -0.00004 -0.00010 4.03316 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55551 0.00000 0.00000 -0.00001 -0.00001 2.55550 R9 2.02961 0.00001 0.00002 0.00000 0.00002 2.02964 R10 2.53805 0.00000 -0.00004 0.00003 0.00000 2.53805 R11 2.82785 -0.00002 -0.00009 -0.00001 -0.00009 2.82776 R12 2.06306 0.00000 0.00003 0.00000 0.00003 2.06309 R13 2.06306 0.00001 0.00003 -0.00002 0.00001 2.06307 R14 2.09040 0.00001 0.00011 -0.00007 0.00003 2.09044 R15 7.45743 0.00000 0.00041 -0.00027 0.00015 7.45758 R16 4.30278 -0.00001 0.00013 -0.00002 0.00010 4.30288 A1 2.35950 0.00000 0.00005 -0.00001 0.00003 2.35954 A2 1.85624 0.00000 0.00000 0.00001 0.00001 1.85625 A3 2.06744 0.00000 -0.00005 0.00001 -0.00004 2.06740 A4 2.27711 0.00000 0.00002 0.00000 0.00001 2.27712 A5 1.86908 0.00000 0.00001 -0.00001 0.00000 1.86908 A6 2.13700 0.00000 -0.00003 0.00002 -0.00001 2.13699 A7 2.63974 0.00000 0.00017 -0.00014 0.00004 2.63978 A8 2.19292 0.00000 -0.00004 0.00003 -0.00001 2.19291 A9 1.90548 0.00000 -0.00003 0.00002 -0.00001 1.90548 A10 2.18478 0.00000 0.00007 -0.00005 0.00002 2.18480 A11 2.20371 0.00000 -0.00003 0.00002 -0.00001 2.20370 A12 1.87564 0.00000 0.00003 -0.00002 0.00001 1.87565 A13 2.20383 0.00000 -0.00001 0.00001 0.00000 2.20383 A14 1.91833 0.00000 -0.00002 0.00001 -0.00001 1.91832 A15 2.16073 0.00000 -0.00006 0.00010 0.00004 2.16077 A16 2.20412 0.00000 0.00008 -0.00010 -0.00003 2.20410 A17 1.90109 0.00000 0.00007 -0.00007 0.00000 1.90109 A18 1.90111 0.00000 -0.00003 0.00006 0.00003 1.90114 A19 1.85213 0.00000 0.00004 0.00010 0.00016 1.85229 A20 1.93827 0.00000 -0.00011 0.00000 -0.00011 1.93816 A21 1.93444 0.00000 -0.00013 0.00001 -0.00013 1.93431 A22 1.93425 0.00000 0.00017 -0.00010 0.00006 1.93431 A23 0.84250 0.00000 -0.00011 0.00002 -0.00009 0.84241 A24 2.73257 0.00000 -0.00008 -0.00022 -0.00027 2.73230 A25 1.08808 0.00000 -0.00010 0.00012 0.00003 1.08811 A26 1.11376 0.00000 -0.00009 0.00016 0.00008 1.11384 A27 0.23343 0.00000 0.00000 0.00002 0.00003 0.23345 D1 0.00036 0.00000 -0.00039 -0.00003 -0.00041 -0.00006 D2 -3.14133 0.00000 -0.00029 -0.00001 -0.00030 3.14156 D3 -3.14150 0.00000 -0.00009 -0.00001 -0.00011 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.14124 0.00000 0.00026 0.00016 0.00043 -3.14151 D6 -0.00006 0.00000 -0.00005 0.00015 0.00009 0.00004 D7 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D8 -3.14157 0.00000 -0.00004 0.00003 -0.00001 -3.14158 D9 3.14138 0.00000 0.00024 0.00000 0.00024 -3.14157 D10 -0.00020 0.00000 0.00019 0.00005 0.00024 0.00004 D11 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D12 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D13 -0.00009 0.00000 0.00008 0.00004 0.00011 0.00002 D14 3.14152 0.00000 0.00008 0.00001 0.00009 -3.14158 D15 0.26058 0.00000 -0.00006 -0.00017 -0.00024 0.26034 D16 0.00020 0.00000 -0.00008 -0.00018 -0.00026 -0.00005 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D19 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 D20 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D21 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D22 3.14158 0.00000 0.00004 -0.00004 0.00000 3.14158 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 -0.00002 0.00000 0.00005 -0.00004 0.00001 -0.00001 D25 2.08356 0.00000 -0.00021 -0.00004 -0.00024 2.08331 D26 -2.08310 0.00000 -0.00032 -0.00005 -0.00036 -2.08346 D27 0.00012 0.00000 -0.00011 -0.00007 -0.00018 -0.00006 D28 -1.05801 0.00000 -0.00027 0.00002 -0.00025 -1.05826 D29 1.05852 0.00000 -0.00038 0.00001 -0.00037 1.05815 D30 -3.14145 0.00000 -0.00017 -0.00002 -0.00019 3.14155 D31 1.75672 0.00000 0.00008 -0.00004 0.00003 1.75675 D32 -2.43279 0.00000 0.00007 -0.00009 -0.00002 -2.43281 D33 -0.27461 0.00000 -0.00005 -0.00014 -0.00022 -0.27482 D34 0.00029 0.00000 -0.00019 -0.00006 -0.00025 0.00004 D35 -2.06116 0.00000 -0.00023 -0.00005 -0.00028 -2.06144 D36 2.06165 0.00000 -0.00011 0.00002 -0.00009 2.06156 D37 -1.05977 0.00000 0.00011 0.00008 0.00019 -1.05959 D38 0.56135 0.00001 0.00013 0.00026 0.00039 0.56174 D39 -0.00038 0.00000 0.00026 0.00013 0.00039 0.00000 D40 -1.40242 0.00001 0.00030 0.00028 0.00059 -1.40183 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000645 0.000060 NO RMS Displacement 0.000145 0.000040 NO Predicted change in Energy=-4.933551D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912182 2.462352 -2.239556 2 6 0 4.751786 3.152248 -2.030050 3 1 0 6.984289 2.725144 -2.276367 4 1 0 4.586565 4.194818 -1.835732 5 7 0 3.701640 2.226398 -2.110442 6 1 0 2.716650 2.438870 -1.997593 7 6 0 4.209943 0.999038 -2.363347 8 1 0 3.648904 0.090437 -2.478396 9 7 0 5.544710 1.124331 -2.444305 10 6 0 6.522903 0.023862 -2.711277 11 1 0 6.441118 -0.722560 -1.918776 12 1 0 6.304926 -0.414707 -3.686991 13 1 0 7.523930 0.494634 -2.706418 14 17 0 9.034709 2.188832 -2.527762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366150 0.000000 3 H 1.104458 2.286298 0.000000 4 H 2.218507 1.073318 2.846609 0.000000 5 N 2.226845 1.402308 3.324464 2.175600 0.000000 6 H 3.204766 2.156790 4.286305 2.570240 1.013946 7 C 2.248161 2.245215 3.268639 3.260863 1.352311 8 H 3.287165 3.285125 4.255266 4.258893 2.168063 9 N 1.402590 2.216479 2.159443 3.273575 2.173228 10 C 2.557681 3.658923 2.774697 4.681117 3.629282 11 H 3.244432 4.228517 3.508500 5.256127 4.029618 12 H 3.244501 4.228577 3.508569 5.256201 4.029645 13 H 2.586041 3.899380 2.334809 4.803912 4.238406 14 Cl 3.147706 4.418067 2.134257 4.928374 5.349504 6 7 8 9 10 6 H 0.000000 7 C 2.106376 0.000000 8 H 2.572043 1.074038 0.000000 9 N 3.150474 1.343076 2.159670 0.000000 10 C 4.563899 2.534128 2.884187 1.496385 0.000000 11 H 4.885951 2.853013 2.961519 2.119136 1.091739 12 H 4.885970 2.853009 2.961473 2.119160 1.091730 13 H 5.233778 3.369663 3.902716 2.093450 1.106211 14 Cl 6.345193 4.972022 5.780362 3.649688 3.321135 11 12 13 14 11 H 0.000000 12 H 1.799974 0.000000 13 H 1.809537 1.809529 0.000000 14 Cl 3.946363 3.946383 2.276989 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 0.293102 -0.715456 0.000039 2 6 0 1.453150 -1.437021 0.000019 3 1 0 -0.783367 -0.962523 0.000042 4 1 0 1.613412 -2.498306 0.000046 5 7 0 2.511043 -0.516515 -0.000023 6 1 0 3.497679 -0.750258 -0.000046 7 6 0 2.007704 0.738631 -0.000030 8 1 0 2.575034 1.650603 -0.000059 9 7 0 0.668559 0.635947 0.000004 10 6 0 -0.306643 1.770915 0.000025 11 1 0 -0.153255 2.369523 0.900044 12 1 0 -0.153261 2.369605 -0.899930 13 1 0 -1.312916 1.311440 0.000005 14 17 0 -2.836731 -0.380501 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4100630 1.0594613 0.8589818 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 337.5185053143 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000002 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) = -722.666200525 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000000494 -0.000004839 -0.000002784 2 6 -0.000000095 0.000001595 0.000001533 3 1 0.000003812 0.000000621 0.000000716 4 1 0.000000378 0.000000045 -0.000000733 5 7 0.000000028 0.000000071 0.000000259 6 1 -0.000000030 0.000000427 0.000000146 7 6 -0.000000173 -0.000000494 -0.000000660 8 1 0.000000810 0.000000638 0.000000029 9 7 -0.000000711 0.000001214 -0.000000970 10 6 -0.000001375 -0.000003000 0.000006475 11 1 0.000000049 -0.000000613 -0.000000889 12 1 -0.000004169 -0.000000598 -0.000004230 13 1 0.000003002 0.000003881 0.000000877 14 17 -0.000001032 0.000001052 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006475 RMS 0.000002036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003300 RMS 0.000000930 Search for a local minimum. Step number 45 out of a maximum of 93 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 36 37 38 39 40 41 42 43 44 45 DE= -8.51D-09 DEPred=-4.93D-09 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.51D-03 DXMaxT set to 1.51D+00 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00020 0.00066 0.00711 0.00890 0.00983 Eigenvalues --- 0.01109 0.01454 0.01822 0.02144 0.02411 Eigenvalues --- 0.03050 0.04203 0.05316 0.05788 0.06691 Eigenvalues --- 0.08386 0.08895 0.12969 0.15640 0.16090 Eigenvalues --- 0.16450 0.23146 0.25082 0.25952 0.27797 Eigenvalues --- 0.30957 0.32936 0.33390 0.35152 0.37094 Eigenvalues --- 0.37649 0.41240 0.46037 0.47931 0.50519 Eigenvalues --- 0.61238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.97509410D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95366 0.04136 0.00498 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00000 0.00000 0.00000 0.00000 2.58165 R2 2.08712 0.00000 0.00000 0.00001 0.00001 2.08713 R3 2.65051 0.00000 0.00000 0.00000 0.00000 2.65051 R4 2.02828 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64998 0.00000 0.00000 0.00000 0.00000 2.64998 R6 4.03316 0.00000 0.00000 -0.00008 -0.00007 4.03309 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R9 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 R10 2.53805 0.00000 0.00000 0.00000 0.00000 2.53804 R11 2.82776 0.00000 0.00000 -0.00001 0.00000 2.82776 R12 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R13 2.06307 0.00000 0.00000 0.00001 0.00001 2.06308 R14 2.09044 0.00000 0.00000 0.00001 0.00001 2.09045 R15 7.45758 0.00000 -0.00002 0.00010 0.00008 7.45767 R16 4.30288 0.00000 0.00000 0.00005 0.00005 4.30293 A1 2.35954 0.00000 0.00000 0.00000 -0.00001 2.35953 A2 1.85625 0.00000 0.00000 0.00000 0.00000 1.85625 A3 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A4 2.27712 0.00000 0.00000 0.00000 0.00000 2.27712 A5 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A6 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A7 2.63978 0.00000 0.00000 0.00004 0.00004 2.63982 A8 2.19291 0.00000 0.00000 -0.00001 0.00000 2.19290 A9 1.90548 0.00000 0.00000 0.00000 0.00000 1.90547 A10 2.18480 0.00000 0.00000 0.00001 0.00001 2.18481 A11 2.20370 0.00000 0.00000 0.00000 0.00000 2.20370 A12 1.87565 0.00000 0.00000 0.00000 0.00000 1.87565 A13 2.20383 0.00000 0.00000 0.00000 0.00000 2.20383 A14 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A15 2.16077 0.00000 0.00000 -0.00002 -0.00002 2.16075 A16 2.20410 0.00000 0.00000 0.00001 0.00002 2.20411 A17 1.90109 0.00000 0.00000 0.00002 0.00002 1.90111 A18 1.90114 0.00000 0.00000 -0.00002 -0.00002 1.90111 A19 1.85229 0.00000 -0.00001 -0.00001 -0.00002 1.85227 A20 1.93816 0.00000 0.00001 0.00000 0.00000 1.93816 A21 1.93431 0.00000 0.00001 0.00000 0.00001 1.93432 A22 1.93431 0.00000 0.00000 0.00002 0.00002 1.93433 A23 0.84241 0.00000 0.00001 -0.00001 0.00000 0.84241 A24 2.73230 0.00000 0.00001 0.00001 0.00002 2.73232 A25 1.08811 0.00000 0.00000 -0.00003 -0.00003 1.08808 A26 1.11384 0.00000 0.00000 -0.00002 -0.00002 1.11381 A27 0.23345 0.00000 0.00000 0.00000 0.00000 0.23346 D1 -0.00006 0.00000 0.00002 0.00001 0.00003 -0.00002 D2 3.14156 0.00000 0.00002 0.00000 0.00002 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14151 0.00000 -0.00003 -0.00001 -0.00004 -3.14155 D6 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00002 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -3.14157 0.00000 -0.00001 0.00000 -0.00002 -3.14158 D10 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D14 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D15 0.26034 0.00000 0.00002 0.00001 0.00004 0.26038 D16 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D25 2.08331 0.00000 0.00002 0.00001 0.00004 2.08335 D26 -2.08346 0.00000 0.00003 0.00001 0.00004 -2.08342 D27 -0.00006 0.00000 0.00002 0.00001 0.00003 -0.00003 D28 -1.05826 0.00000 0.00002 0.00000 0.00002 -1.05824 D29 1.05815 0.00000 0.00003 -0.00001 0.00002 1.05817 D30 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D31 1.75675 0.00000 0.00000 -0.00002 -0.00002 1.75673 D32 -2.43281 0.00000 0.00000 -0.00001 -0.00001 -2.43282 D33 -0.27482 0.00000 0.00001 0.00000 0.00001 -0.27482 D34 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 D35 -2.06144 0.00000 -0.00001 0.00000 -0.00001 -2.06145 D36 2.06156 0.00000 -0.00002 -0.00001 -0.00003 2.06153 D37 -1.05959 0.00000 -0.00001 -0.00003 -0.00004 -1.05963 D38 0.56174 0.00000 -0.00002 0.00000 -0.00003 0.56172 D39 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D40 -1.40183 0.00000 -0.00001 0.00002 0.00001 -1.40183 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-3.955154D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912186 2.462335 -2.239573 2 6 0 4.751797 3.152242 -2.030064 3 1 0 6.984300 2.725123 -2.276380 4 1 0 4.586584 4.194817 -1.835765 5 7 0 3.701642 2.226399 -2.110437 6 1 0 2.716655 2.438884 -1.997580 7 6 0 4.209935 0.999033 -2.363332 8 1 0 3.648892 0.090432 -2.478366 9 7 0 5.544700 1.124316 -2.444301 10 6 0 6.522900 0.023857 -2.711282 11 1 0 6.441123 -0.722590 -1.918802 12 1 0 6.304913 -0.414685 -3.687012 13 1 0 7.523921 0.494655 -2.706405 14 17 0 9.034705 2.188879 -2.527714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366151 0.000000 3 H 1.104464 2.286301 0.000000 4 H 2.218508 1.073318 2.846609 0.000000 5 N 2.226847 1.402309 3.324471 2.175601 0.000000 6 H 3.204767 2.156789 4.286310 2.570237 1.013946 7 C 2.248161 2.245216 3.268647 3.260864 1.352311 8 H 3.287164 3.285126 4.255272 4.258894 2.168065 9 N 1.402589 2.216477 2.159452 3.273573 2.173226 10 C 2.557666 3.658915 2.774684 4.681107 3.629284 11 H 3.244444 4.228537 3.508508 5.256149 4.029642 12 H 3.244466 4.228548 3.508539 5.256166 4.029632 13 H 2.585998 3.899343 2.334759 4.803869 4.238387 14 Cl 3.147686 4.418034 2.134218 4.928322 5.349494 6 7 8 9 10 6 H 0.000000 7 C 2.106379 0.000000 8 H 2.572051 1.074037 0.000000 9 N 3.150474 1.343074 2.159667 0.000000 10 C 4.563905 2.534136 2.884199 1.496384 0.000000 11 H 4.885979 2.853032 2.961532 2.119147 1.091739 12 H 4.885963 2.853009 2.961489 2.119146 1.091736 13 H 5.233762 3.369658 3.902723 2.093439 1.106217 14 Cl 6.345179 4.972038 5.780389 3.649711 3.321172 11 12 13 14 11 H 0.000000 12 H 1.799979 0.000000 13 H 1.809545 1.809550 0.000000 14 Cl 3.946403 3.946427 2.277015 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 0.293082 -0.715431 0.000018 2 6 0 1.453111 -1.437028 0.000007 3 1 0 -0.783398 -0.962476 0.000020 4 1 0 1.613345 -2.498318 0.000017 5 7 0 2.511030 -0.516551 -0.000010 6 1 0 3.497659 -0.750325 -0.000021 7 6 0 2.007724 0.738609 -0.000011 8 1 0 2.575076 1.650568 -0.000022 9 7 0 0.668578 0.635960 0.000004 10 6 0 -0.306611 1.770936 0.000009 11 1 0 -0.153229 2.369570 0.900012 12 1 0 -0.153204 2.369599 -0.899967 13 1 0 -1.312886 1.311450 -0.000007 14 17 0 -2.836733 -0.380497 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4100175 1.0594637 0.8589817 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 337.5184422789 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000005 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) = -722.666200526 A.U. after 5 cycles NFock= 5 Conv=0.87D-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 -0.000001107 -0.000002137 -0.000001052 2 6 -0.000000451 0.000000848 0.000000664 3 1 0.000001307 0.000000007 0.000000249 4 1 0.000000410 0.000000066 -0.000000311 5 7 0.000000688 0.000001146 0.000000412 6 1 0.000000022 -0.000000221 -0.000000033 7 6 -0.000001374 -0.000001147 -0.000000408 8 1 0.000000303 0.000000588 0.000000042 9 7 0.000001617 0.000002389 0.000000553 10 6 -0.000000651 -0.000001116 0.000002098 11 1 -0.000000565 0.000000295 -0.000000581 12 1 -0.000000574 -0.000000501 -0.000001173 13 1 0.000001019 -0.000000225 -0.000000497 14 17 -0.000000643 0.000000008 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001425 RMS 0.000000341 Search for a local minimum. Step number 46 out of a maximum of 93 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 36 37 38 39 40 41 42 43 44 45 46 DE= -6.78D-10 DEPred=-3.96D-10 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.97D-04 DXMaxT set to 1.51D+00 ITU= 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= -1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00065 0.00673 0.00876 0.00972 Eigenvalues --- 0.01110 0.01448 0.01868 0.02088 0.02476 Eigenvalues --- 0.03088 0.04211 0.05252 0.05753 0.06693 Eigenvalues --- 0.08436 0.09388 0.13508 0.15574 0.16070 Eigenvalues --- 0.16452 0.22041 0.24747 0.26056 0.27795 Eigenvalues --- 0.30175 0.33042 0.33409 0.35337 0.37091 Eigenvalues --- 0.37638 0.41282 0.46060 0.47946 0.50264 Eigenvalues --- 0.61300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.29599114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96531956D-04 Quartic linear search produced a step of 0.02023. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00000 0.00000 0.00000 0.00000 2.58165 R2 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 R3 2.65051 0.00000 0.00000 -0.00001 -0.00001 2.65050 R4 2.02828 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64998 0.00000 0.00000 0.00000 0.00000 2.64998 R6 4.03309 0.00000 0.00000 -0.00002 -0.00002 4.03306 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R9 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 R10 2.53804 0.00000 0.00000 0.00000 0.00000 2.53804 R11 2.82776 0.00000 0.00000 0.00000 0.00000 2.82776 R12 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R13 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R14 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 R15 7.45767 0.00000 0.00000 0.00002 0.00002 7.45769 R16 4.30293 0.00000 0.00000 0.00001 0.00001 4.30294 A1 2.35953 0.00000 0.00000 0.00000 0.00000 2.35953 A2 1.85625 0.00000 0.00000 0.00000 0.00000 1.85625 A3 2.06741 0.00000 0.00000 0.00000 0.00000 2.06740 A4 2.27712 0.00000 0.00000 0.00000 0.00000 2.27712 A5 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A6 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A7 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 A8 2.19290 0.00000 0.00000 0.00000 0.00000 2.19291 A9 1.90547 0.00000 0.00000 0.00000 0.00000 1.90548 A10 2.18481 0.00000 0.00000 0.00000 0.00000 2.18480 A11 2.20370 0.00000 0.00000 0.00000 0.00000 2.20371 A12 1.87565 0.00000 0.00000 0.00000 0.00000 1.87565 A13 2.20383 0.00000 0.00000 0.00000 0.00000 2.20383 A14 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A15 2.16075 0.00000 0.00000 0.00001 0.00001 2.16076 A16 2.20411 0.00000 0.00000 -0.00001 -0.00001 2.20411 A17 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A18 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A19 1.85227 0.00000 0.00000 0.00000 0.00000 1.85227 A20 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A21 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A22 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A23 0.84241 0.00000 0.00000 -0.00001 -0.00001 0.84240 A24 2.73232 0.00000 0.00000 -0.00001 -0.00001 2.73230 A25 1.08808 0.00000 0.00000 0.00001 0.00001 1.08808 A26 1.11381 0.00000 0.00000 0.00001 0.00001 1.11382 A27 0.23346 0.00000 0.00000 0.00000 0.00000 0.23345 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14155 0.00000 0.00000 0.00007 0.00007 -3.14148 D6 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 0.26038 0.00000 0.00000 -0.00007 -0.00007 0.26031 D16 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00008 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.08335 0.00000 0.00000 -0.00003 -0.00003 2.08332 D26 -2.08342 0.00000 0.00000 -0.00003 -0.00003 -2.08346 D27 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D28 -1.05824 0.00000 0.00000 -0.00003 -0.00003 -1.05827 D29 1.05817 0.00000 0.00000 -0.00004 -0.00004 1.05813 D30 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D31 1.75673 0.00000 0.00000 -0.00001 -0.00001 1.75673 D32 -2.43282 0.00000 0.00000 -0.00001 -0.00001 -2.43283 D33 -0.27482 0.00000 0.00000 -0.00001 -0.00001 -0.27482 D34 0.00004 0.00000 0.00000 0.00003 0.00003 0.00006 D35 -2.06145 0.00000 0.00000 0.00003 0.00003 -2.06142 D36 2.06153 0.00000 0.00000 0.00003 0.00003 2.06156 D37 -1.05963 0.00000 0.00000 0.00002 0.00002 -1.05961 D38 0.56172 0.00000 0.00000 0.00002 0.00002 0.56174 D39 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D40 -1.40183 0.00000 0.00000 0.00000 0.00000 -1.40183 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000068 0.000060 NO RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-3.087970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912189 2.462332 -2.239555 2 6 0 4.751799 3.152241 -2.030052 3 1 0 6.984305 2.725121 -2.276356 4 1 0 4.586587 4.194816 -1.835752 5 7 0 3.701644 2.226401 -2.110444 6 1 0 2.716655 2.438883 -1.997599 7 6 0 4.209937 0.999036 -2.363344 8 1 0 3.648896 0.090437 -2.478392 9 7 0 5.544704 1.124318 -2.444295 10 6 0 6.522899 0.023853 -2.711275 11 1 0 6.441132 -0.722581 -1.918783 12 1 0 6.304896 -0.414704 -3.686996 13 1 0 7.523921 0.494651 -2.706420 14 17 0 9.034694 2.188895 -2.527750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366152 0.000000 3 H 1.104466 2.286303 0.000000 4 H 2.218508 1.073317 2.846610 0.000000 5 N 2.226846 1.402309 3.324472 2.175601 0.000000 6 H 3.204767 2.156790 4.286312 2.570241 1.013946 7 C 2.248160 2.245216 3.268647 3.260864 1.352311 8 H 3.287161 3.285126 4.255271 4.258894 2.168066 9 N 1.402586 2.216477 2.159450 3.273573 2.173227 10 C 2.557669 3.658917 2.774689 4.681109 3.629284 11 H 3.244434 4.228532 3.508496 5.256142 4.029643 12 H 3.244479 4.228555 3.508562 5.256175 4.029625 13 H 2.586004 3.899349 2.334768 4.803876 4.238390 14 Cl 3.147676 4.418024 2.134206 4.928310 5.349484 6 7 8 9 10 6 H 0.000000 7 C 2.106377 0.000000 8 H 2.572049 1.074037 0.000000 9 N 3.150474 1.343075 2.159667 0.000000 10 C 4.563903 2.534133 2.884192 1.496385 0.000000 11 H 4.885980 2.853039 2.961544 2.119147 1.091738 12 H 4.885950 2.852993 2.961457 2.119148 1.091737 13 H 5.233764 3.369658 3.902718 2.093440 1.106218 14 Cl 6.345170 4.972029 5.780380 3.649702 3.321175 11 12 13 14 11 H 0.000000 12 H 1.799979 0.000000 13 H 1.809546 1.809552 0.000000 14 Cl 3.946403 3.946439 2.277020 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 0.293079 -0.715430 0.000043 2 6 0 1.453106 -1.437030 0.000020 3 1 0 -0.783404 -0.962474 0.000058 4 1 0 1.613337 -2.498320 0.000031 5 7 0 2.511026 -0.516554 -0.000025 6 1 0 3.497656 -0.750326 -0.000053 7 6 0 2.007721 0.738607 -0.000029 8 1 0 2.575072 1.650565 -0.000060 9 7 0 0.668574 0.635958 0.000012 10 6 0 -0.306607 1.770942 0.000024 11 1 0 -0.153227 2.369562 0.900035 12 1 0 -0.153188 2.369617 -0.899944 13 1 0 -1.312886 1.311463 -0.000006 14 17 0 -2.836727 -0.380497 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4100037 1.0594680 0.8589840 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 337.5186147471 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: "D:\CJC_HMim-Cl_optfreqB.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) = -722.666200526 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 0.000000329 -0.000000218 -0.000000333 2 6 0.000000040 0.000000383 0.000000270 3 1 0.000000393 -0.000000040 0.000000022 4 1 0.000000362 0.000000125 -0.000000126 5 7 0.000000329 0.000000120 0.000000056 6 1 0.000000122 0.000000204 0.000000033 7 6 -0.000000836 -0.000000519 0.000000011 8 1 -0.000000014 0.000000373 0.000000061 9 7 -0.000000087 0.000000465 -0.000000059 10 6 0.000000003 -0.000000394 0.000000647 11 1 -0.000000432 0.000000042 -0.000000168 12 1 -0.000000369 0.000000106 -0.000000108 13 1 0.000000315 -0.000000458 -0.000000366 14 17 -0.000000154 -0.000000189 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000836 RMS 0.000000300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000110 Search for a local minimum. Step number 47 out of a maximum of 93 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 36 37 38 39 40 41 42 43 44 45 46 47 DE= -6.57D-11 DEPred=-3.09D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.72D-04 DXMaxT set to 1.51D+00 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 -1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00064 0.00634 0.00856 0.00971 Eigenvalues --- 0.01112 0.01436 0.01550 0.02065 0.02475 Eigenvalues --- 0.03098 0.04174 0.05189 0.05744 0.06689 Eigenvalues --- 0.08505 0.09396 0.14001 0.15531 0.16054 Eigenvalues --- 0.16495 0.21909 0.24471 0.25738 0.27917 Eigenvalues --- 0.30165 0.33130 0.33678 0.36023 0.37102 Eigenvalues --- 0.37484 0.41305 0.46081 0.47953 0.50212 Eigenvalues --- 0.61167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.78872056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98855185D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00000 0.00000 0.00000 0.00000 2.58165 R2 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R3 2.65050 0.00000 0.00000 0.00000 0.00000 2.65050 R4 2.02828 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64998 0.00000 0.00000 0.00000 0.00000 2.64998 R6 4.03306 0.00000 0.00000 -0.00002 -0.00002 4.03305 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R9 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 R10 2.53804 0.00000 0.00000 0.00000 0.00000 2.53805 R11 2.82776 0.00000 0.00000 0.00000 0.00000 2.82776 R12 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R13 2.06308 0.00000 0.00000 0.00000 0.00000 2.06309 R14 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 R15 7.45769 0.00000 0.00000 -0.00002 -0.00002 7.45766 R16 4.30294 0.00000 0.00000 0.00001 0.00001 4.30296 A1 2.35953 0.00000 0.00000 0.00000 0.00000 2.35953 A2 1.85625 0.00000 0.00000 0.00000 0.00000 1.85625 A3 2.06740 0.00000 0.00000 0.00000 0.00000 2.06741 A4 2.27712 0.00000 0.00000 0.00000 0.00000 2.27712 A5 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A6 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A7 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 A8 2.19291 0.00000 0.00000 0.00000 0.00000 2.19291 A9 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A10 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A11 2.20371 0.00000 0.00000 0.00000 0.00000 2.20371 A12 1.87565 0.00000 0.00000 0.00000 0.00000 1.87565 A13 2.20383 0.00000 0.00000 0.00000 0.00000 2.20383 A14 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A15 2.16076 0.00000 0.00000 0.00000 0.00000 2.16076 A16 2.20411 0.00000 0.00000 0.00000 0.00000 2.20410 A17 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A18 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A19 1.85227 0.00000 0.00000 0.00000 0.00000 1.85227 A20 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A21 1.93432 0.00000 0.00000 0.00001 0.00001 1.93433 A22 1.93433 0.00000 0.00000 -0.00001 -0.00001 1.93433 A23 0.84240 0.00000 0.00000 0.00002 0.00002 0.84242 A24 2.73230 0.00000 0.00000 -0.00001 -0.00001 2.73229 A25 1.08808 0.00000 0.00000 -0.00001 -0.00001 1.08807 A26 1.11382 0.00000 0.00000 0.00000 0.00000 1.11382 A27 0.23345 0.00000 0.00000 0.00001 0.00001 0.23347 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159 D6 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.26031 0.00000 0.00000 0.00009 0.00009 0.26040 D16 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.08332 0.00000 0.00000 0.00007 0.00007 2.08339 D26 -2.08346 0.00000 0.00000 0.00007 0.00007 -2.08339 D27 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D28 -1.05827 0.00000 0.00000 0.00007 0.00007 -1.05820 D29 1.05813 0.00000 0.00000 0.00007 0.00007 1.05820 D30 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D31 1.75673 0.00000 0.00000 -0.00002 -0.00002 1.75671 D32 -2.43283 0.00000 0.00000 -0.00002 -0.00002 -2.43285 D33 -0.27482 0.00000 0.00000 -0.00002 -0.00002 -0.27484 D34 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D35 -2.06142 0.00000 0.00000 -0.00007 -0.00007 -2.06150 D36 2.06156 0.00000 0.00000 -0.00008 -0.00008 2.06148 D37 -1.05961 0.00000 0.00000 -0.00005 -0.00005 -1.05966 D38 0.56174 0.00000 0.00000 0.00000 0.00000 0.56174 D39 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D40 -1.40183 0.00000 0.00000 0.00008 0.00008 -1.40175 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-2.154239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912188 2.462337 -2.239586 2 6 0 4.751799 3.152245 -2.030071 3 1 0 6.984304 2.725128 -2.276391 4 1 0 4.586586 4.194822 -1.835781 5 7 0 3.701646 2.226398 -2.110430 6 1 0 2.716658 2.438877 -1.997568 7 6 0 4.209939 0.999031 -2.363323 8 1 0 3.648900 0.090429 -2.478348 9 7 0 5.544704 1.124319 -2.444301 10 6 0 6.522898 0.023853 -2.711284 11 1 0 6.441097 -0.722606 -1.918820 12 1 0 6.304918 -0.414669 -3.687027 13 1 0 7.523925 0.494640 -2.706390 14 17 0 9.034694 2.188894 -2.527692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366152 0.000000 3 H 1.104467 2.286303 0.000000 4 H 2.218508 1.073317 2.846610 0.000000 5 N 2.226846 1.402309 3.324473 2.175602 0.000000 6 H 3.204767 2.156791 4.286314 2.570242 1.013946 7 C 2.248160 2.245216 3.268649 3.260865 1.352311 8 H 3.287161 3.285126 4.255273 4.258895 2.168066 9 N 1.402585 2.216477 2.159451 3.273572 2.173226 10 C 2.557669 3.658918 2.774691 4.681110 3.629283 11 H 3.244456 4.228542 3.508532 5.256158 4.029631 12 H 3.244455 4.228541 3.508530 5.256157 4.029630 13 H 2.586008 3.899354 2.334774 4.803880 4.238393 14 Cl 3.147669 4.418015 2.134197 4.928301 5.349478 6 7 8 9 10 6 H 0.000000 7 C 2.106376 0.000000 8 H 2.572049 1.074037 0.000000 9 N 3.150473 1.343076 2.159667 0.000000 10 C 4.563901 2.534133 2.884191 1.496385 0.000000 11 H 4.885961 2.853013 2.961496 2.119146 1.091738 12 H 4.885961 2.853012 2.961496 2.119145 1.091738 13 H 5.233766 3.369660 3.902718 2.093442 1.106218 14 Cl 6.345163 4.972027 5.780378 3.649699 3.321179 11 12 13 14 11 H 0.000000 12 H 1.799979 0.000000 13 H 1.809550 1.809549 0.000000 14 Cl 3.946429 3.946426 2.277027 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 0.293075 -0.715428 0.000001 2 6 0 1.453100 -1.437032 0.000001 3 1 0 -0.783409 -0.962470 0.000002 4 1 0 1.613328 -2.498322 0.000001 5 7 0 2.511023 -0.516559 -0.000001 6 1 0 3.497652 -0.750332 -0.000002 7 6 0 2.007722 0.738604 -0.000001 8 1 0 2.575075 1.650561 -0.000002 9 7 0 0.668574 0.635959 0.000001 10 6 0 -0.306602 1.770947 0.000001 11 1 0 -0.153197 2.369594 0.899989 12 1 0 -0.153199 2.369592 -0.899990 13 1 0 -1.312885 1.311474 0.000002 14 17 0 -2.836724 -0.380497 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099931 1.0594704 0.8589852 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 337.5186812804 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: "D:\CJC_HMim-Cl_optfreqB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 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) = -722.666200526 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000112 0.000000142 0.000000018 2 6 0.000000066 -0.000000023 0.000000012 3 1 0.000000034 -0.000000209 -0.000000033 4 1 0.000000291 0.000000133 -0.000000018 5 7 0.000000054 0.000000259 0.000000034 6 1 0.000000106 0.000000333 0.000000056 7 6 0.000000202 0.000000094 0.000000020 8 1 -0.000000155 0.000000263 0.000000052 9 7 -0.000000268 0.000000060 0.000000036 10 6 -0.000000082 -0.000000308 -0.000000170 11 1 -0.000000242 -0.000000069 0.000000000 12 1 -0.000000208 -0.000000094 0.000000087 13 1 -0.000000045 -0.000000227 -0.000000033 14 17 0.000000133 -0.000000356 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000356 RMS 0.000000159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000042 Search for a local minimum. Step number 48 out of a maximum of 93 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 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -5.67D-11 DEPred=-2.15D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 2.99D-04 DXMaxT set to 1.51D+00 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00063 0.00614 0.00856 0.00969 Eigenvalues --- 0.01110 0.01434 0.01573 0.02059 0.02457 Eigenvalues --- 0.02990 0.04191 0.05205 0.05737 0.06669 Eigenvalues --- 0.08542 0.09404 0.14024 0.15680 0.16077 Eigenvalues --- 0.16585 0.21642 0.24488 0.25778 0.27957 Eigenvalues --- 0.30493 0.32997 0.33657 0.36228 0.37104 Eigenvalues --- 0.37656 0.41602 0.46086 0.47960 0.50099 Eigenvalues --- 0.61135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.99521410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95526 0.04474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00000 0.00000 0.00000 0.00000 2.58165 R2 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R3 2.65050 0.00000 0.00000 0.00000 0.00000 2.65050 R4 2.02828 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64998 0.00000 0.00000 0.00000 0.00000 2.64998 R6 4.03305 0.00000 0.00000 0.00000 0.00000 4.03305 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R9 2.02964 0.00000 0.00000 0.00000 0.00000 2.02963 R10 2.53805 0.00000 0.00000 0.00000 0.00000 2.53805 R11 2.82776 0.00000 0.00000 0.00000 0.00000 2.82776 R12 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R13 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R14 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 R15 7.45766 0.00000 0.00000 0.00000 0.00001 7.45767 R16 4.30296 0.00000 0.00000 0.00000 0.00000 4.30296 A1 2.35953 0.00000 0.00000 0.00000 0.00000 2.35953 A2 1.85625 0.00000 0.00000 0.00000 0.00000 1.85625 A3 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A4 2.27712 0.00000 0.00000 0.00000 0.00000 2.27712 A5 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A6 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A7 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 A8 2.19291 0.00000 0.00000 0.00000 0.00000 2.19291 A9 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A10 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A11 2.20371 0.00000 0.00000 0.00000 0.00000 2.20371 A12 1.87565 0.00000 0.00000 0.00000 0.00000 1.87565 A13 2.20383 0.00000 0.00000 0.00000 0.00000 2.20383 A14 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A15 2.16076 0.00000 0.00000 0.00000 0.00000 2.16076 A16 2.20410 0.00000 0.00000 0.00000 0.00000 2.20410 A17 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A18 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A19 1.85227 0.00000 0.00000 0.00000 0.00000 1.85227 A20 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A21 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A22 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A23 0.84242 0.00000 0.00000 0.00000 0.00000 0.84242 A24 2.73229 0.00000 0.00000 0.00000 0.00000 2.73229 A25 1.08807 0.00000 0.00000 0.00000 0.00000 1.08807 A26 1.11382 0.00000 0.00000 0.00000 0.00000 1.11382 A27 0.23347 0.00000 0.00000 0.00000 0.00000 0.23346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.26040 0.00000 0.00000 0.00000 0.00000 0.26040 D16 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 D26 -2.08339 0.00000 0.00000 0.00000 0.00000 -2.08339 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.05820 0.00000 0.00000 0.00000 0.00000 -1.05820 D29 1.05820 0.00000 0.00000 0.00000 0.00000 1.05820 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.75671 0.00000 0.00000 0.00000 0.00000 1.75671 D32 -2.43285 0.00000 0.00000 0.00000 0.00000 -2.43285 D33 -0.27484 0.00000 0.00000 0.00000 0.00000 -0.27484 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 -2.06150 0.00000 0.00000 0.00001 0.00001 -2.06149 D36 2.06148 0.00000 0.00000 0.00001 0.00001 2.06149 D37 -1.05966 0.00000 0.00000 0.00000 0.00000 -1.05966 D38 0.56174 0.00000 0.00000 0.00000 0.00000 0.56174 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 -1.40175 0.00000 0.00000 0.00000 -0.00001 -1.40176 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-4.266197D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3662 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4026 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1342 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0139 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3523 -DE/DX = 0.0 ! ! R9 R(7,8) 1.074 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3431 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4964 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1062 -DE/DX = 0.0 ! ! R15 R(12,14) 3.9464 -DE/DX = 0.0 ! ! R16 R(13,14) 2.277 -DE/DX = 0.0 ! ! A1 A(2,1,3) 135.191 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.3554 -DE/DX = 0.0 ! ! A3 A(3,1,9) 118.4536 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.4694 -DE/DX = 0.0 ! ! A5 A(1,2,5) 107.0902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 122.4404 -DE/DX = 0.0 ! ! A7 A(1,3,14) 151.2506 -DE/DX = 0.0 ! ! A8 A(2,5,6) 125.6443 -DE/DX = 0.0 ! ! A9 A(2,5,7) 109.1757 -DE/DX = 0.0 ! ! A10 A(6,5,7) 125.1799 -DE/DX = 0.0 ! ! A11 A(5,7,8) 126.2631 -DE/DX = 0.0 ! ! A12 A(5,7,9) 107.4669 -DE/DX = 0.0 ! ! A13 A(8,7,9) 126.27 -DE/DX = 0.0 ! ! A14 A(1,9,7) 109.9118 -DE/DX = 0.0 ! ! A15 A(1,9,10) 123.8024 -DE/DX = 0.0 ! ! A16 A(7,9,10) 126.2859 -DE/DX = 0.0 ! ! A17 A(9,10,11) 108.9256 -DE/DX = 0.0 ! ! A18 A(9,10,12) 108.9255 -DE/DX = 0.0 ! ! A19 A(9,10,13) 106.1274 -DE/DX = 0.0 ! ! A20 A(11,10,12) 111.0482 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.8288 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.8287 -DE/DX = 0.0 ! ! A23 A(10,12,14) 48.267 -DE/DX = 0.0 ! ! A24 A(10,13,14) 156.5488 -DE/DX = 0.0 ! ! A25 A(3,14,12) 62.342 -DE/DX = 0.0 ! ! A26 A(3,14,13) 63.8172 -DE/DX = 0.0 ! ! A27 A(12,14,13) 13.3766 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9999 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,14) -179.9998 -DE/DX = 0.0 ! ! D6 D(9,1,3,14) 0.0002 -DE/DX = 0.0 ! ! D7 D(2,1,9,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D9 D(3,1,9,7) -180.0 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -180.0 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) -180.0 -DE/DX = 0.0 ! ! D15 D(1,3,14,12) 14.92 -DE/DX = 0.0 ! ! D16 D(1,3,14,13) -0.0002 -DE/DX = 0.0 ! ! D17 D(2,5,7,8) -180.0 -DE/DX = 0.0 ! ! D18 D(2,5,7,9) 0.0 -DE/DX = 0.0 ! ! D19 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,7,9) 180.0 -DE/DX = 0.0 ! ! D21 D(5,7,9,1) 0.0 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -180.0 -DE/DX = 0.0 ! ! D23 D(8,7,9,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 119.3695 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) -119.3694 -DE/DX = 0.0 ! ! D27 D(1,9,10,13) 0.0 -DE/DX = 0.0 ! ! D28 D(7,9,10,11) -60.6305 -DE/DX = 0.0 ! ! D29 D(7,9,10,12) 60.6306 -DE/DX = 0.0 ! ! D30 D(7,9,10,13) 180.0 -DE/DX = 0.0 ! ! D31 D(9,10,12,14) 100.6521 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -139.3919 -DE/DX = 0.0 ! ! D33 D(13,10,12,14) -15.7472 -DE/DX = 0.0 ! ! D34 D(9,10,13,14) -0.0004 -DE/DX = 0.0 ! ! D35 D(11,10,13,14) -118.1151 -DE/DX = 0.0 ! ! D36 D(12,10,13,14) 118.1143 -DE/DX = 0.0 ! ! D37 D(10,12,14,3) -60.7138 -DE/DX = 0.0 ! ! D38 D(10,12,14,13) 32.1852 -DE/DX = 0.0 ! ! D39 D(10,13,14,3) 0.0004 -DE/DX = 0.0 ! ! D40 D(10,13,14,12) -80.3144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.912188 2.462337 -2.239586 2 6 0 4.751799 3.152245 -2.030071 3 1 0 6.984304 2.725128 -2.276391 4 1 0 4.586586 4.194822 -1.835781 5 7 0 3.701646 2.226398 -2.110430 6 1 0 2.716658 2.438877 -1.997568 7 6 0 4.209939 0.999031 -2.363323 8 1 0 3.648900 0.090429 -2.478348 9 7 0 5.544704 1.124319 -2.444301 10 6 0 6.522898 0.023853 -2.711284 11 1 0 6.441097 -0.722606 -1.918820 12 1 0 6.304918 -0.414669 -3.687027 13 1 0 7.523925 0.494640 -2.706390 14 17 0 9.034694 2.188894 -2.527692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366152 0.000000 3 H 1.104467 2.286303 0.000000 4 H 2.218508 1.073317 2.846610 0.000000 5 N 2.226846 1.402309 3.324473 2.175602 0.000000 6 H 3.204767 2.156791 4.286314 2.570242 1.013946 7 C 2.248160 2.245216 3.268649 3.260865 1.352311 8 H 3.287161 3.285126 4.255273 4.258895 2.168066 9 N 1.402585 2.216477 2.159451 3.273572 2.173226 10 C 2.557669 3.658918 2.774691 4.681110 3.629283 11 H 3.244456 4.228542 3.508532 5.256158 4.029631 12 H 3.244455 4.228541 3.508530 5.256157 4.029630 13 H 2.586008 3.899354 2.334774 4.803880 4.238393 14 Cl 3.147669 4.418015 2.134197 4.928301 5.349478 6 7 8 9 10 6 H 0.000000 7 C 2.106376 0.000000 8 H 2.572049 1.074037 0.000000 9 N 3.150473 1.343076 2.159667 0.000000 10 C 4.563901 2.534133 2.884191 1.496385 0.000000 11 H 4.885961 2.853013 2.961496 2.119146 1.091738 12 H 4.885961 2.853012 2.961496 2.119145 1.091738 13 H 5.233766 3.369660 3.902718 2.093442 1.106218 14 Cl 6.345163 4.972027 5.780378 3.649699 3.321179 11 12 13 14 11 H 0.000000 12 H 1.799979 0.000000 13 H 1.809550 1.809549 0.000000 14 Cl 3.946429 3.946426 2.277027 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 0.293075 -0.715428 0.000001 2 6 0 1.453100 -1.437032 0.000001 3 1 0 -0.783409 -0.962470 0.000002 4 1 0 1.613328 -2.498322 0.000001 5 7 0 2.511023 -0.516559 -0.000001 6 1 0 3.497652 -0.750332 -0.000002 7 6 0 2.007722 0.738604 -0.000001 8 1 0 2.575075 1.650561 -0.000002 9 7 0 0.668574 0.635959 0.000001 10 6 0 -0.306602 1.770947 0.000001 11 1 0 -0.153197 2.369594 0.899989 12 1 0 -0.153199 2.369592 -0.899990 13 1 0 -1.312885 1.311474 0.000002 14 17 0 -2.836724 -0.380497 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099931 1.0594704 0.8589852 ********************************************************************** 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 -- -100.62811 -14.40178 -14.39295 -10.28271 -10.22306 Alpha occ. eigenvalues -- -10.20050 -10.17713 -9.19242 -6.95972 -6.95899 Alpha occ. eigenvalues -- -6.95787 -1.11936 -0.98750 -0.83488 -0.77891 Alpha occ. eigenvalues -- -0.69267 -0.66316 -0.64071 -0.61582 -0.54142 Alpha occ. eigenvalues -- -0.53086 -0.52186 -0.48610 -0.46596 -0.45655 Alpha occ. eigenvalues -- -0.41571 -0.35773 -0.30556 -0.16345 -0.16128 Alpha occ. eigenvalues -- -0.15664 Alpha virt. eigenvalues -- -0.06295 -0.00052 0.02988 0.07737 0.10689 Alpha virt. eigenvalues -- 0.12046 0.13884 0.15510 0.16972 0.17100 Alpha virt. eigenvalues -- 0.24714 0.25328 0.31924 0.32644 0.41263 Alpha virt. eigenvalues -- 0.58622 0.60110 0.60999 0.65312 0.65644 Alpha virt. eigenvalues -- 0.67071 0.68173 0.70144 0.73208 0.76325 Alpha virt. eigenvalues -- 0.76450 0.77889 0.80168 0.83203 0.90001 Alpha virt. eigenvalues -- 0.95102 0.97430 0.99631 1.02045 1.03039 Alpha virt. eigenvalues -- 1.04738 1.09557 1.13773 1.17793 1.20575 Alpha virt. eigenvalues -- 1.28140 1.31687 1.47665 1.58747 1.66291 Alpha virt. eigenvalues -- 1.73981 1.79184 1.89053 2.60554 2.67582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183658 0.532729 0.224253 -0.024979 -0.041156 0.003010 2 C 0.532729 5.035235 -0.009340 0.381956 0.234184 -0.015863 3 H 0.224253 -0.009340 0.354420 -0.000455 0.001549 -0.000001 4 H -0.024979 0.381956 -0.000455 0.409807 -0.032021 -0.000753 5 N -0.041156 0.234184 0.001549 -0.032021 6.994448 0.330868 6 H 0.003010 -0.015863 -0.000001 -0.000753 0.330868 0.340159 7 C -0.135709 -0.129467 0.000743 0.002413 0.338296 -0.024148 8 H 0.002234 0.002234 -0.000009 -0.000023 -0.029385 -0.000851 9 N 0.273511 -0.056292 -0.024008 0.002786 -0.087366 0.002776 10 C -0.037296 0.003375 0.000148 -0.000032 0.001864 -0.000023 11 H 0.001132 -0.000111 0.000092 0.000001 0.000033 0.000000 12 H 0.001132 -0.000111 0.000092 0.000001 0.000033 0.000000 13 H 0.002657 0.000613 -0.003663 0.000002 -0.000066 0.000001 14 Cl -0.055151 0.001356 0.106937 0.000046 -0.000012 0.000001 7 8 9 10 11 12 1 C -0.135709 0.002234 0.273511 -0.037296 0.001132 0.001132 2 C -0.129467 0.002234 -0.056292 0.003375 -0.000111 -0.000111 3 H 0.000743 -0.000009 -0.024008 0.000148 0.000092 0.000092 4 H 0.002413 -0.000023 0.002786 -0.000032 0.000001 0.000001 5 N 0.338296 -0.029385 -0.087366 0.001864 0.000033 0.000033 6 H -0.024148 -0.000851 0.002776 -0.000023 0.000000 0.000000 7 C 4.818573 0.370803 0.356241 -0.042048 -0.002550 -0.002550 8 H 0.370803 0.393913 -0.027687 0.000846 0.000420 0.000420 9 N 0.356241 -0.027687 7.118128 0.187809 -0.031812 -0.031812 10 C -0.042048 0.000846 0.187809 5.399499 0.356240 0.356241 11 H -0.002550 0.000420 -0.031812 0.356240 0.493624 -0.030533 12 H -0.002550 0.000420 -0.031812 0.356241 -0.030533 0.493624 13 H 0.001339 0.000010 -0.019573 0.258896 -0.012658 -0.012658 14 Cl -0.000210 0.000002 -0.001959 -0.040571 0.000655 0.000655 13 14 1 C 0.002657 -0.055151 2 C 0.000613 0.001356 3 H -0.003663 0.106937 4 H 0.000002 0.000046 5 N -0.000066 -0.000012 6 H 0.000001 0.000001 7 C 0.001339 -0.000210 8 H 0.000010 0.000002 9 N -0.019573 -0.001959 10 C 0.258896 -0.040571 11 H -0.012658 0.000655 12 H -0.012658 0.000655 13 H 0.360428 0.081123 14 Cl 0.081123 17.684801 Mulliken charges: 1 1 C 0.069975 2 C 0.019505 3 H 0.349243 4 H 0.261252 5 N -0.711269 6 H 0.364825 7 C 0.448275 8 H 0.287074 9 N -0.660742 10 C -0.444948 11 H 0.225467 12 H 0.225467 13 H 0.343548 14 Cl -0.777672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419218 2 C 0.280757 5 N -0.346445 7 C 0.735349 9 N -0.660742 10 C 0.349535 14 Cl -0.777672 Electronic spatial extent (au): = 1239.4358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 15.6243 Y= 2.1080 Z= 0.0000 Tot= 15.7659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3982 YY= -39.7779 ZZ= -52.0740 XY= -6.1737 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9815 YY= 10.6388 ZZ= -1.6573 XY= -6.1737 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 164.9464 YYY= 1.8681 ZZZ= 0.0000 XYY= 18.5116 XXY= 6.4878 XXZ= 0.0000 XZZ= 2.1250 YZZ= 3.6794 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.5825 YYYY= -311.6358 ZZZZ= -58.0233 XXXY= -63.1386 XXXZ= -0.0002 YYYX= -18.4343 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.1016 XXZZ= -224.7192 YYZZ= -69.6560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5594 N-N= 3.375186812804D+02 E-N=-2.378414883977D+03 KE= 7.188144502963D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-03-S|FOpt|RB3LYP|3-21G|C4H7Cl1N2|CASEYCAME|01-May-2026 |0||# opt=tight freq b3lyp/3-21g geom=connectivity||CJC_HMim-Cl_optfre qB||0,1|C,5.9121878178,2.4623373147,-2.2395861365|C,4.751798713,3.1522 447071,-2.0300708866|H,6.9843041246,2.7251278408,-2.276390832|H,4.5865 86131,4.1948215411,-1.8357812352|N,3.7016459826,2.2263979685,-2.110430 1279|H,2.7166580785,2.4388771972,-1.9975680288|C,4.2099391282,0.999031 4362,-2.3633230853|H,3.6489001404,0.0904286291,-2.4783483772|N,5.54470 44809,1.1243188389,-2.4443011095|C,6.5228980172,0.0238531313,-2.711284 0203|H,6.4410965355,-0.722605702,-1.9188202007|H,6.3049184285,-0.41466 93403,-3.6870270135|H,7.5239251986,0.4946395814,-2.7063902119|Cl,9.034 6937831,2.188894266,-2.5276917046||Version=EM64W-G16RevC.01|State=1-A| HF=-722.6662005|RMSD=4.069e-009|RMSF=1.590e-007|Dipole=-6.1251314,-0.9 279315,0.3101345|Quadrupole=-6.599011,7.4741353,-0.8751243,-4.6523241, -0.3968513,1.8745062|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 27 minutes 28.0 seconds. Elapsed time: 0 days 0 hours 26 minutes 30.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 15:22:56 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/7=10,10=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\CJC_HMim-Cl_optfreqB.chk" -------------------- CJC_HMim-Cl_optfreqB -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,5.9121878178,2.4623373147,-2.2395861365 C,0,4.751798713,3.1522447071,-2.0300708866 H,0,6.9843041246,2.7251278408,-2.276390832 H,0,4.586586131,4.1948215411,-1.8357812352 N,0,3.7016459826,2.2263979685,-2.1104301279 H,0,2.7166580785,2.4388771972,-1.9975680288 C,0,4.2099391282,0.9990314362,-2.3633230853 H,0,3.6489001404,0.0904286291,-2.4783483772 N,0,5.5447044809,1.1243188389,-2.4443011095 C,0,6.5228980172,0.0238531313,-2.7112840203 H,0,6.4410965355,-0.722605702,-1.9188202007 H,0,6.3049184285,-0.4146693403,-3.6870270135 H,0,7.5239251986,0.4946395814,-2.7063902119 Cl,0,9.0346937831,2.188894266,-2.5276917046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3662 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4026 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0733 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4023 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1342 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0139 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3523 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3431 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4964 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1062 calculate D2E/DX2 analytically ! ! R15 R(12,14) 3.9464 calculate D2E/DX2 analytically ! ! R16 R(13,14) 2.277 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 135.191 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.3554 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 118.4536 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 130.4694 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 107.0902 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 122.4404 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 151.2506 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 125.6443 calculate D2E/DX2 analytically ! ! A9 A(2,5,7) 109.1757 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 125.1799 calculate D2E/DX2 analytically ! ! A11 A(5,7,8) 126.2631 calculate D2E/DX2 analytically ! ! A12 A(5,7,9) 107.4669 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 126.27 calculate D2E/DX2 analytically ! ! A14 A(1,9,7) 109.9118 calculate D2E/DX2 analytically ! ! A15 A(1,9,10) 123.8024 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 126.2859 calculate D2E/DX2 analytically ! ! A17 A(9,10,11) 108.9256 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 108.9255 calculate D2E/DX2 analytically ! ! A19 A(9,10,13) 106.1274 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 111.0482 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 110.8288 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 110.8287 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 48.267 calculate D2E/DX2 analytically ! ! A24 A(10,13,14) 156.5488 calculate D2E/DX2 analytically ! ! A25 A(3,14,12) 62.342 calculate D2E/DX2 analytically ! ! A26 A(3,14,13) 63.8172 calculate D2E/DX2 analytically ! ! A27 A(12,14,13) 13.3766 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,14) -179.9998 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,14) 0.0002 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,7) -180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,7) -180.0 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,12) 14.92 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,13) -0.0002 calculate D2E/DX2 analytically ! ! D17 D(2,5,7,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,5,7,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,9) 180.0 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -180.0 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,1) -180.0 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 119.3695 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,12) -119.3694 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,9,10,11) -60.6305 calculate D2E/DX2 analytically ! ! D29 D(7,9,10,12) 60.6306 calculate D2E/DX2 analytically ! ! D30 D(7,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,12,14) 100.6521 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) -139.3919 calculate D2E/DX2 analytically ! ! D33 D(13,10,12,14) -15.7472 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,14) -0.0004 calculate D2E/DX2 analytically ! ! D35 D(11,10,13,14) -118.1151 calculate D2E/DX2 analytically ! ! D36 D(12,10,13,14) 118.1143 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,3) -60.7138 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,13) 32.1852 calculate D2E/DX2 analytically ! ! D39 D(10,13,14,3) 0.0004 calculate D2E/DX2 analytically ! ! D40 D(10,13,14,12) -80.3144 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 5.912188 2.462337 -2.239586 2 6 0 4.751799 3.152245 -2.030071 3 1 0 6.984304 2.725128 -2.276391 4 1 0 4.586586 4.194822 -1.835781 5 7 0 3.701646 2.226398 -2.110430 6 1 0 2.716658 2.438877 -1.997568 7 6 0 4.209939 0.999031 -2.363323 8 1 0 3.648900 0.090429 -2.478348 9 7 0 5.544704 1.124319 -2.444301 10 6 0 6.522898 0.023853 -2.711284 11 1 0 6.441097 -0.722606 -1.918820 12 1 0 6.304918 -0.414669 -3.687027 13 1 0 7.523925 0.494640 -2.706390 14 17 0 9.034694 2.188894 -2.527692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366152 0.000000 3 H 1.104467 2.286303 0.000000 4 H 2.218508 1.073317 2.846610 0.000000 5 N 2.226846 1.402309 3.324473 2.175602 0.000000 6 H 3.204767 2.156791 4.286314 2.570242 1.013946 7 C 2.248160 2.245216 3.268649 3.260865 1.352311 8 H 3.287161 3.285126 4.255273 4.258895 2.168066 9 N 1.402585 2.216477 2.159451 3.273572 2.173226 10 C 2.557669 3.658918 2.774691 4.681110 3.629283 11 H 3.244456 4.228542 3.508532 5.256158 4.029631 12 H 3.244455 4.228541 3.508530 5.256157 4.029630 13 H 2.586008 3.899354 2.334774 4.803880 4.238393 14 Cl 3.147669 4.418015 2.134197 4.928301 5.349478 6 7 8 9 10 6 H 0.000000 7 C 2.106376 0.000000 8 H 2.572049 1.074037 0.000000 9 N 3.150473 1.343076 2.159667 0.000000 10 C 4.563901 2.534133 2.884191 1.496385 0.000000 11 H 4.885961 2.853013 2.961496 2.119146 1.091738 12 H 4.885961 2.853012 2.961496 2.119145 1.091738 13 H 5.233766 3.369660 3.902718 2.093442 1.106218 14 Cl 6.345163 4.972027 5.780378 3.649699 3.321179 11 12 13 14 11 H 0.000000 12 H 1.799979 0.000000 13 H 1.809550 1.809549 0.000000 14 Cl 3.946429 3.946426 2.277027 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 0.293075 -0.715428 0.000001 2 6 0 1.453100 -1.437032 0.000001 3 1 0 -0.783409 -0.962470 0.000002 4 1 0 1.613328 -2.498322 0.000001 5 7 0 2.511023 -0.516559 -0.000001 6 1 0 3.497652 -0.750332 -0.000002 7 6 0 2.007722 0.738604 -0.000001 8 1 0 2.575075 1.650561 -0.000002 9 7 0 0.668574 0.635959 0.000001 10 6 0 -0.306602 1.770947 0.000001 11 1 0 -0.153197 2.369594 0.899989 12 1 0 -0.153199 2.369592 -0.899990 13 1 0 -1.312885 1.311474 0.000002 14 17 0 -2.836724 -0.380497 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099931 1.0594704 0.8589852 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 337.5186812804 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: "D:\CJC_HMim-Cl_optfreqB.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) = -722.666200526 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0054 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 **** Warning!!: The smallest alpha delta epsilon is 0.93690942D-01 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= 7.74D+01 4.67D+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= 1.12D+01 9.47D-01. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 4.39D-02 3.91D-02. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 8.06D-05 1.43D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 8.54D-08 5.01D-05. 23 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 6.51D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 3.85D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 56.98 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 -- -100.62811 -14.40178 -14.39295 -10.28271 -10.22306 Alpha occ. eigenvalues -- -10.20050 -10.17713 -9.19242 -6.95972 -6.95899 Alpha occ. eigenvalues -- -6.95787 -1.11936 -0.98750 -0.83488 -0.77891 Alpha occ. eigenvalues -- -0.69267 -0.66316 -0.64071 -0.61582 -0.54142 Alpha occ. eigenvalues -- -0.53086 -0.52186 -0.48610 -0.46596 -0.45655 Alpha occ. eigenvalues -- -0.41571 -0.35773 -0.30556 -0.16345 -0.16128 Alpha occ. eigenvalues -- -0.15664 Alpha virt. eigenvalues -- -0.06295 -0.00052 0.02988 0.07737 0.10689 Alpha virt. eigenvalues -- 0.12046 0.13884 0.15510 0.16972 0.17100 Alpha virt. eigenvalues -- 0.24714 0.25328 0.31924 0.32644 0.41263 Alpha virt. eigenvalues -- 0.58622 0.60110 0.60999 0.65312 0.65644 Alpha virt. eigenvalues -- 0.67071 0.68173 0.70144 0.73208 0.76325 Alpha virt. eigenvalues -- 0.76450 0.77889 0.80168 0.83203 0.90001 Alpha virt. eigenvalues -- 0.95102 0.97430 0.99631 1.02045 1.03039 Alpha virt. eigenvalues -- 1.04738 1.09557 1.13773 1.17793 1.20575 Alpha virt. eigenvalues -- 1.28140 1.31687 1.47665 1.58747 1.66291 Alpha virt. eigenvalues -- 1.73981 1.79184 1.89053 2.60554 2.67582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183658 0.532729 0.224253 -0.024979 -0.041156 0.003010 2 C 0.532729 5.035235 -0.009340 0.381956 0.234184 -0.015863 3 H 0.224253 -0.009340 0.354420 -0.000455 0.001549 -0.000001 4 H -0.024979 0.381956 -0.000455 0.409807 -0.032021 -0.000753 5 N -0.041156 0.234184 0.001549 -0.032021 6.994447 0.330868 6 H 0.003010 -0.015863 -0.000001 -0.000753 0.330868 0.340159 7 C -0.135709 -0.129467 0.000743 0.002413 0.338297 -0.024148 8 H 0.002234 0.002234 -0.000009 -0.000023 -0.029385 -0.000851 9 N 0.273511 -0.056292 -0.024008 0.002786 -0.087366 0.002776 10 C -0.037296 0.003375 0.000148 -0.000032 0.001864 -0.000023 11 H 0.001132 -0.000111 0.000092 0.000001 0.000033 0.000000 12 H 0.001132 -0.000111 0.000092 0.000001 0.000033 0.000000 13 H 0.002657 0.000613 -0.003663 0.000002 -0.000066 0.000001 14 Cl -0.055151 0.001356 0.106937 0.000046 -0.000012 0.000001 7 8 9 10 11 12 1 C -0.135709 0.002234 0.273511 -0.037296 0.001132 0.001132 2 C -0.129467 0.002234 -0.056292 0.003375 -0.000111 -0.000111 3 H 0.000743 -0.000009 -0.024008 0.000148 0.000092 0.000092 4 H 0.002413 -0.000023 0.002786 -0.000032 0.000001 0.000001 5 N 0.338297 -0.029385 -0.087366 0.001864 0.000033 0.000033 6 H -0.024148 -0.000851 0.002776 -0.000023 0.000000 0.000000 7 C 4.818573 0.370803 0.356241 -0.042048 -0.002550 -0.002550 8 H 0.370803 0.393913 -0.027687 0.000846 0.000420 0.000420 9 N 0.356241 -0.027687 7.118129 0.187809 -0.031812 -0.031812 10 C -0.042048 0.000846 0.187809 5.399499 0.356240 0.356240 11 H -0.002550 0.000420 -0.031812 0.356240 0.493624 -0.030533 12 H -0.002550 0.000420 -0.031812 0.356240 -0.030533 0.493624 13 H 0.001339 0.000010 -0.019573 0.258896 -0.012658 -0.012658 14 Cl -0.000210 0.000002 -0.001959 -0.040571 0.000655 0.000655 13 14 1 C 0.002657 -0.055151 2 C 0.000613 0.001356 3 H -0.003663 0.106937 4 H 0.000002 0.000046 5 N -0.000066 -0.000012 6 H 0.000001 0.000001 7 C 0.001339 -0.000210 8 H 0.000010 0.000002 9 N -0.019573 -0.001959 10 C 0.258896 -0.040571 11 H -0.012658 0.000655 12 H -0.012658 0.000655 13 H 0.360428 0.081123 14 Cl 0.081123 17.684801 Mulliken charges: 1 1 C 0.069975 2 C 0.019505 3 H 0.349243 4 H 0.261252 5 N -0.711269 6 H 0.364824 7 C 0.448274 8 H 0.287074 9 N -0.660743 10 C -0.444948 11 H 0.225467 12 H 0.225467 13 H 0.343548 14 Cl -0.777672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.419218 2 C 0.280757 5 N -0.346444 7 C 0.735348 9 N -0.660743 10 C 0.349535 14 Cl -0.777672 APT charges: 1 1 C -0.102927 2 C 0.011709 3 H 0.436960 4 H 0.126356 5 N -0.338440 6 H 0.298369 7 C 0.160048 8 H 0.139474 9 N -0.216818 10 C 0.130508 11 H 0.011107 12 H 0.011107 13 H 0.284206 14 Cl -0.951660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.334034 2 C 0.138065 5 N -0.040071 7 C 0.299522 9 N -0.216818 10 C 0.436928 14 Cl -0.951660 Electronic spatial extent (au): = 1239.4358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 15.6243 Y= 2.1080 Z= 0.0000 Tot= 15.7659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3982 YY= -39.7779 ZZ= -52.0740 XY= -6.1737 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9815 YY= 10.6388 ZZ= -1.6573 XY= -6.1737 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 164.9464 YYY= 1.8681 ZZZ= 0.0000 XYY= 18.5116 XXY= 6.4877 XXZ= 0.0000 XZZ= 2.1250 YZZ= 3.6794 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.5825 YYYY= -311.6358 ZZZZ= -58.0233 XXXY= -63.1386 XXXZ= -0.0002 YYYX= -18.4343 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.1016 XXZZ= -224.7192 YYZZ= -69.6560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5594 N-N= 3.375186812804D+02 E-N=-2.378414884589D+03 KE= 7.188144503801D+02 Exact polarizability: 82.166 -0.212 64.531 0.000 0.000 24.240 Approx polarizability: 113.441 0.210 95.798 0.000 0.000 30.520 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 --- -5.0505 -2.6130 -0.0038 -0.0027 0.0017 1.5094 Low frequencies --- 45.4482 162.0658 198.7872 Diagonal vibrational polarizability: 46.2670793 11.1742819 16.0651317 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 -- 45.4348 162.0658 198.7872 Red. masses -- 3.8055 4.9825 15.7539 Frc consts -- 0.0046 0.0771 0.3668 IR Inten -- 0.0776 7.7661 52.7440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.11 -0.20 0.00 -0.22 -0.09 0.00 2 6 0.00 0.00 0.14 0.22 -0.04 0.00 -0.20 -0.04 0.00 3 1 0.00 0.00 0.41 0.15 -0.31 0.00 -0.19 -0.15 0.00 4 1 0.00 0.00 0.21 0.39 -0.01 0.00 -0.17 -0.04 0.00 5 7 0.00 0.00 -0.18 0.09 0.12 0.00 -0.24 0.00 0.00 6 1 0.00 0.00 -0.37 0.13 0.26 0.00 -0.23 0.04 0.00 7 6 0.00 0.00 -0.21 -0.09 0.04 0.00 -0.29 -0.03 0.00 8 1 0.00 0.00 -0.43 -0.23 0.13 0.00 -0.33 -0.01 0.00 9 7 0.00 0.00 0.08 -0.07 -0.15 0.00 -0.28 -0.06 0.00 10 6 0.00 0.00 0.16 -0.17 -0.23 0.00 -0.18 0.03 0.00 11 1 -0.11 -0.16 0.28 -0.21 -0.22 0.00 -0.10 0.02 0.00 12 1 0.11 0.16 0.28 -0.21 -0.22 0.00 -0.10 0.02 0.00 13 1 0.00 0.00 -0.03 -0.15 -0.30 0.00 -0.20 0.13 0.00 14 17 0.00 0.00 -0.10 -0.03 0.18 0.00 0.55 0.07 0.00 4 5 6 A A A Frequencies -- 200.6960 253.8165 398.6410 Red. masses -- 1.1533 2.6683 2.7791 Frc consts -- 0.0274 0.1013 0.2602 IR Inten -- 0.7133 5.6315 18.4098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.12 -0.02 -0.15 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.12 0.08 -0.02 0.00 3 1 0.00 0.00 0.06 0.00 0.00 0.13 -0.01 -0.20 0.00 4 1 0.00 0.00 -0.06 0.00 0.00 -0.30 0.21 0.00 0.00 5 7 0.00 0.00 -0.04 0.00 0.00 -0.10 -0.01 0.08 0.00 6 1 0.00 0.00 -0.08 0.00 0.00 -0.22 0.02 0.19 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.13 -0.14 0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.16 -0.25 0.08 0.00 9 7 0.00 0.00 0.07 0.00 0.00 0.21 -0.10 -0.10 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.22 0.17 0.00 11 1 0.36 0.38 -0.31 -0.40 0.03 -0.15 0.44 0.12 0.00 12 1 -0.36 -0.38 -0.31 0.40 -0.03 -0.15 0.44 0.12 0.00 13 1 0.00 0.00 0.48 0.00 0.00 -0.56 0.09 0.48 0.00 14 17 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.02 0.00 7 8 9 A A A Frequencies -- 643.5530 650.0220 666.7152 Red. masses -- 4.9276 2.8327 2.8753 Frc consts -- 1.2024 0.7052 0.7530 IR Inten -- 3.4034 7.0137 29.6804 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 0.00 0.00 0.00 0.12 0.00 0.00 -0.25 2 6 0.13 -0.14 0.00 0.00 0.00 -0.22 0.00 0.00 0.10 3 1 0.17 -0.21 0.00 0.00 0.00 0.17 0.00 0.00 -0.43 4 1 0.08 -0.15 0.00 0.00 0.00 -0.57 0.00 0.00 0.26 5 7 0.10 -0.13 0.00 0.00 0.00 0.24 0.00 0.00 0.03 6 1 0.12 -0.06 0.00 0.00 0.00 0.38 0.00 0.00 -0.17 7 6 0.03 -0.12 0.00 0.00 0.00 -0.17 0.00 0.00 -0.12 8 1 0.17 -0.21 0.00 0.00 0.00 -0.59 0.00 0.00 -0.69 9 7 -0.05 0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.27 10 6 -0.30 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.02 11 1 -0.22 0.34 0.02 -0.01 0.02 0.00 -0.15 0.14 -0.05 12 1 -0.22 0.34 -0.02 0.01 -0.02 0.00 0.15 -0.14 -0.05 13 1 -0.25 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 14 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 729.2950 811.2742 867.6386 Red. masses -- 1.1979 1.3404 1.4493 Frc consts -- 0.3754 0.5198 0.6428 IR Inten -- 158.8609 22.3131 11.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.09 3 1 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.13 4 1 0.00 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.55 5 7 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.08 6 1 0.00 0.00 0.96 0.00 0.00 0.10 0.00 0.00 -0.30 7 6 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.15 8 1 0.00 0.00 0.22 0.00 0.00 -0.50 0.00 0.00 0.74 9 7 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.05 0.05 -0.02 12 1 0.03 -0.03 -0.01 -0.02 0.02 0.01 0.05 -0.05 -0.02 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 953.2994 1008.7741 1053.4816 Red. masses -- 5.0212 3.5967 2.3584 Frc consts -- 2.6886 2.1565 1.5422 IR Inten -- 16.4470 22.3306 48.5502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.10 0.00 0.28 0.28 0.00 0.02 0.03 0.00 2 6 -0.03 0.29 0.00 0.06 -0.05 0.00 0.15 0.23 0.00 3 1 -0.18 -0.04 0.00 0.43 0.02 0.00 0.11 -0.25 0.00 4 1 -0.39 0.24 0.00 -0.56 -0.14 0.00 0.40 0.29 0.00 5 7 0.38 -0.06 0.00 -0.03 -0.08 0.00 -0.16 -0.08 0.00 6 1 0.36 -0.18 0.00 0.04 0.21 0.00 -0.25 -0.44 0.00 7 6 0.00 -0.16 0.00 -0.19 -0.08 0.00 0.04 -0.04 0.00 8 1 -0.43 0.09 0.00 -0.28 -0.04 0.00 0.39 -0.27 0.00 9 7 -0.11 -0.14 0.00 -0.11 0.01 0.00 -0.06 -0.04 0.00 10 6 -0.06 0.00 0.00 0.03 -0.07 0.00 -0.03 -0.02 0.00 11 1 0.11 -0.04 0.00 0.22 -0.09 -0.02 0.16 -0.04 -0.02 12 1 0.11 -0.04 0.00 0.22 -0.09 0.02 0.16 -0.04 0.02 13 1 -0.12 0.15 0.00 -0.06 0.11 0.00 -0.09 0.13 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.5186 1112.6294 1151.3531 Red. masses -- 1.1949 1.9868 1.3515 Frc consts -- 0.8159 1.4491 1.0556 IR Inten -- 13.8890 9.4764 26.1378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.03 -0.04 0.00 -0.05 0.08 0.00 2 6 0.00 0.00 0.04 0.04 0.07 0.00 0.03 -0.05 0.00 3 1 0.00 0.00 0.96 0.04 -0.27 0.00 -0.22 0.55 0.00 4 1 0.00 0.00 -0.19 0.04 0.08 0.00 0.51 0.01 0.00 5 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.05 0.00 6 1 0.00 0.00 0.03 0.07 0.23 0.00 0.10 0.40 0.00 7 6 0.00 0.00 0.00 -0.11 -0.15 0.00 -0.02 -0.11 0.00 8 1 0.00 0.00 0.02 0.07 -0.28 0.00 0.26 -0.29 0.00 9 7 0.00 0.00 0.01 -0.02 0.14 0.00 -0.01 -0.01 0.00 10 6 0.00 0.00 0.02 0.14 0.00 0.00 -0.03 -0.03 0.00 11 1 -0.05 0.07 -0.02 -0.45 0.07 0.05 0.10 -0.03 -0.02 12 1 0.05 -0.07 -0.02 -0.45 0.07 -0.05 0.10 -0.03 0.02 13 1 0.00 0.00 -0.05 0.32 -0.41 0.00 -0.08 0.11 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1182.6195 1183.7528 1275.4251 Red. masses -- 1.2006 1.3051 4.5202 Frc consts -- 0.9893 1.0775 4.3323 IR Inten -- 22.8582 0.0044 6.6112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.02 -0.09 -0.06 0.00 2 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.07 -0.10 0.00 3 1 0.07 -0.31 0.00 0.00 0.00 0.12 -0.18 0.10 0.00 4 1 -0.48 -0.05 0.00 0.00 0.00 -0.01 0.29 -0.09 0.00 5 7 0.02 0.07 0.00 0.00 0.00 0.00 0.15 -0.17 0.00 6 1 0.08 0.31 0.00 0.00 0.00 -0.01 0.09 -0.51 0.00 7 6 0.04 0.00 0.00 0.00 0.00 -0.01 -0.06 0.17 0.00 8 1 0.59 -0.33 0.00 0.00 0.00 0.03 0.16 0.07 0.00 9 7 -0.04 0.02 0.00 0.00 0.00 0.09 -0.18 0.32 0.00 10 6 -0.02 -0.04 0.00 0.00 0.00 -0.13 0.05 -0.18 0.00 11 1 0.18 -0.03 -0.04 0.37 -0.52 0.16 0.26 -0.01 -0.14 12 1 0.18 -0.03 0.04 -0.37 0.52 0.16 0.26 -0.01 0.14 13 1 -0.10 0.14 0.00 0.00 0.00 0.30 -0.15 0.30 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 -- 1326.3311 1348.9729 1444.0125 Red. masses -- 1.4338 2.9854 1.9557 Frc consts -- 1.4861 3.2008 2.4027 IR Inten -- 71.0177 32.6090 4.7055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 -0.17 0.00 -0.14 0.06 0.00 2 6 0.13 0.03 0.00 0.04 0.13 0.00 0.13 -0.01 0.00 3 1 -0.24 0.65 0.00 -0.14 0.32 0.00 -0.07 -0.33 0.00 4 1 -0.53 -0.08 0.00 -0.31 0.09 0.00 -0.10 -0.05 0.00 5 7 -0.01 -0.03 0.00 -0.05 -0.04 0.00 -0.07 -0.15 0.00 6 1 -0.02 -0.09 0.00 -0.01 0.19 0.00 0.17 0.82 0.00 7 6 -0.05 0.09 0.00 -0.15 -0.08 0.00 0.08 0.07 0.00 8 1 0.28 -0.11 0.00 -0.36 0.02 0.00 -0.16 0.25 0.00 9 7 -0.03 -0.07 0.00 0.24 0.13 0.00 0.01 -0.01 0.00 10 6 0.04 0.03 0.00 -0.11 -0.03 0.00 0.00 0.00 0.00 11 1 -0.21 0.01 0.06 0.44 0.03 -0.13 0.00 0.00 0.00 12 1 -0.21 0.01 -0.06 0.44 0.03 0.13 0.00 0.00 0.00 13 1 0.07 -0.02 0.00 -0.13 0.02 0.00 0.01 -0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1482.1205 1541.6606 1555.3371 Red. masses -- 1.7222 1.5049 1.4425 Frc consts -- 2.2290 2.1074 2.0559 IR Inten -- 8.3126 23.1909 34.6587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.03 0.02 0.00 0.09 -0.07 0.00 2 6 0.04 0.01 0.00 -0.07 0.02 0.00 -0.11 0.07 0.00 3 1 -0.05 0.17 0.00 0.07 -0.07 0.00 0.06 0.13 0.00 4 1 -0.21 -0.03 0.00 0.20 0.07 0.00 0.20 0.14 0.00 5 7 -0.06 0.06 0.00 0.03 -0.07 0.00 0.01 -0.08 0.00 6 1 -0.08 0.01 0.00 0.08 0.12 0.00 0.10 0.31 0.00 7 6 0.15 -0.11 0.00 -0.10 0.09 0.00 -0.01 0.04 0.00 8 1 -0.34 0.19 0.00 0.22 -0.11 0.00 0.02 0.03 0.00 9 7 -0.06 0.04 0.00 0.06 -0.08 0.00 0.01 0.01 0.00 10 6 0.04 -0.09 0.00 0.01 -0.05 0.00 0.03 0.00 0.00 11 1 -0.22 0.34 -0.22 -0.11 0.53 -0.34 -0.25 -0.29 0.23 12 1 -0.22 0.34 0.22 -0.11 0.53 0.34 -0.25 -0.29 -0.23 13 1 -0.20 0.49 0.00 -0.04 0.08 0.00 -0.22 0.58 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1577.8830 1614.1724 2857.8733 Red. masses -- 1.0448 1.8965 1.1092 Frc consts -- 1.5326 2.9114 5.3375 IR Inten -- 24.0362 1.9071 335.7485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 0.10 0.00 -0.08 -0.02 0.00 2 6 0.00 0.00 0.00 0.10 -0.07 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.01 -0.01 -0.40 0.00 0.79 0.25 0.00 4 1 0.00 0.00 0.00 -0.12 -0.13 0.00 0.00 -0.02 0.00 5 7 0.00 0.00 0.00 0.01 0.06 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.09 -0.33 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.11 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.06 -0.14 0.00 0.01 0.00 0.00 9 7 0.00 0.00 -0.01 0.15 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.06 0.01 -0.03 0.00 0.04 0.01 0.00 11 1 -0.44 -0.01 0.06 -0.22 -0.10 0.09 0.01 0.04 0.06 12 1 0.44 0.01 0.06 -0.22 -0.10 -0.09 0.01 0.04 -0.06 13 1 0.00 0.00 0.77 -0.27 0.62 0.00 -0.50 -0.20 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 -- 2917.6265 3112.4168 3162.7467 Red. masses -- 1.0789 1.0678 1.1063 Frc consts -- 5.4112 6.0945 6.5200 IR Inten -- 894.5293 23.9045 10.2402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 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 0.51 0.15 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 0.00 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 1 0.00 0.00 0.00 0.00 0.01 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 -0.06 -0.01 0.00 0.03 0.07 0.00 0.00 0.00 -0.09 11 1 -0.02 -0.08 -0.13 -0.09 -0.36 -0.58 0.11 0.39 0.58 12 1 -0.02 -0.08 0.13 -0.09 -0.36 0.58 -0.11 -0.39 0.58 13 1 0.75 0.32 0.00 -0.18 -0.07 0.00 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3327.4195 3337.9520 3579.5403 Red. masses -- 1.1000 1.1017 1.0824 Frc consts -- 7.1758 7.2325 8.1712 IR Inten -- 19.1688 1.7568 111.8826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.22 0.00 -0.15 0.96 0.00 0.00 -0.02 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.00 6 1 -0.03 0.00 0.00 0.03 -0.01 0.00 0.97 -0.24 0.00 7 6 -0.05 -0.08 0.00 0.01 0.02 0.00 0.00 0.00 0.00 8 1 0.51 0.82 0.00 -0.12 -0.19 0.00 0.01 0.02 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 7 and mass 14.00307 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 1 and mass 1.00783 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 -- 409.239001703.437042101.01553 X 0.99991 -0.01339 0.00000 Y 0.01339 0.99991 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21165 0.05085 0.04122 Rotational constants (GHZ): 4.40999 1.05947 0.85899 Zero-point vibrational energy 297941.1 (Joules/Mol) 71.20963 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.37 233.18 286.01 288.76 365.19 (Kelvin) 573.56 925.93 935.24 959.25 1049.29 1167.24 1248.34 1371.59 1451.40 1515.73 1548.87 1600.83 1656.54 1701.53 1703.16 1835.05 1908.29 1940.87 2077.61 2132.44 2218.11 2237.78 2270.22 2322.43 4111.84 4197.81 4478.07 4550.49 4787.41 4802.57 5150.16 Zero-point correction= 0.113480 (Hartree/Particle) Thermal correction to Energy= 0.120604 Thermal correction to Enthalpy= 0.121549 Thermal correction to Gibbs Free Energy= 0.080747 Sum of electronic and zero-point Energies= -722.552721 Sum of electronic and thermal Energies= -722.545596 Sum of electronic and thermal Enthalpies= -722.544652 Sum of electronic and thermal Free Energies= -722.585454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.680 24.644 85.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.773 Vibrational 73.903 18.683 16.890 Vibration 1 0.595 1.979 5.007 Vibration 2 0.622 1.889 2.526 Vibration 3 0.637 1.842 2.144 Vibration 4 0.638 1.839 2.127 Vibration 5 0.665 1.756 1.704 Vibration 6 0.765 1.473 0.968 Q Log10(Q) Ln(Q) Total Bot 0.722950D-37 -37.140892 -85.520064 Total V=0 0.113797D+16 15.056129 34.668019 Vib (Bot) 0.331097D-50 -50.480045 -116.234599 Vib (Bot) 1 0.455180D+01 0.658183 1.515523 Vib (Bot) 2 0.124663D+01 0.095738 0.220445 Vib (Bot) 3 0.100352D+01 0.001527 0.003515 Vib (Bot) 4 0.993253D+00 -0.002940 -0.006769 Vib (Bot) 5 0.767548D+00 -0.114894 -0.264554 Vib (Bot) 6 0.447554D+00 -0.349155 -0.803959 Vib (V=0) 0.521166D+02 1.716976 3.953484 Vib (V=0) 1 0.507918D+01 0.705794 1.625150 Vib (V=0) 2 0.184316D+01 0.265564 0.611483 Vib (V=0) 3 0.162118D+01 0.209833 0.483157 Vib (V=0) 4 0.161200D+01 0.207366 0.477478 Vib (V=0) 5 0.141604D+01 0.151076 0.347864 Vib (V=0) 6 0.117105D+01 0.068574 0.157898 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.433223D+06 5.636712 12.979009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000092 0.000000157 0.000000021 2 6 0.000000066 -0.000000049 0.000000010 3 1 0.000000026 -0.000000219 -0.000000034 4 1 0.000000295 0.000000114 -0.000000022 5 7 0.000000057 0.000000323 0.000000043 6 1 0.000000122 0.000000319 0.000000053 7 6 0.000000149 0.000000080 0.000000027 8 1 -0.000000160 0.000000238 0.000000049 9 7 -0.000000198 0.000000092 0.000000030 10 6 -0.000000088 -0.000000309 -0.000000171 11 1 -0.000000245 -0.000000073 0.000000007 12 1 -0.000000211 -0.000000094 0.000000081 13 1 -0.000000042 -0.000000222 -0.000000032 14 17 0.000000136 -0.000000356 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000356 RMS 0.000000157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000218 RMS 0.000000040 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 --- 0.00020 0.00063 0.00613 0.00771 0.00984 Eigenvalues --- 0.01028 0.01320 0.01544 0.02036 0.02279 Eigenvalues --- 0.02871 0.04268 0.04319 0.05351 0.05819 Eigenvalues --- 0.07429 0.09774 0.10188 0.11089 0.11723 Eigenvalues --- 0.14428 0.19544 0.21349 0.23442 0.26688 Eigenvalues --- 0.28942 0.30510 0.31154 0.34877 0.38098 Eigenvalues --- 0.38764 0.39230 0.43078 0.45672 0.46963 Eigenvalues --- 0.55200 Angle between quadratic step and forces= 80.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00000 0.00000 0.00000 0.00000 2.58165 R2 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R3 2.65050 0.00000 0.00000 0.00000 0.00000 2.65050 R4 2.02828 0.00000 0.00000 0.00000 0.00000 2.02828 R5 2.64998 0.00000 0.00000 0.00000 0.00000 2.64998 R6 4.03305 0.00000 0.00000 0.00000 0.00000 4.03305 R7 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 R8 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R9 2.02964 0.00000 0.00000 0.00000 0.00000 2.02963 R10 2.53805 0.00000 0.00000 0.00000 0.00000 2.53805 R11 2.82776 0.00000 0.00000 0.00000 0.00000 2.82776 R12 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R13 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R14 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 R15 7.45766 0.00000 0.00000 0.00000 0.00000 7.45767 R16 4.30296 0.00000 0.00000 0.00000 0.00000 4.30296 A1 2.35953 0.00000 0.00000 0.00000 0.00000 2.35953 A2 1.85625 0.00000 0.00000 0.00000 0.00000 1.85625 A3 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A4 2.27712 0.00000 0.00000 0.00000 0.00000 2.27712 A5 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A6 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A7 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 A8 2.19291 0.00000 0.00000 0.00000 0.00000 2.19291 A9 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A10 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A11 2.20371 0.00000 0.00000 0.00000 0.00000 2.20371 A12 1.87565 0.00000 0.00000 0.00000 0.00000 1.87565 A13 2.20383 0.00000 0.00000 0.00000 0.00000 2.20383 A14 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A15 2.16076 0.00000 0.00000 0.00000 0.00000 2.16076 A16 2.20410 0.00000 0.00000 0.00000 0.00000 2.20410 A17 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A18 1.90111 0.00000 0.00000 0.00000 0.00000 1.90111 A19 1.85227 0.00000 0.00000 0.00000 0.00000 1.85227 A20 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A21 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A22 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A23 0.84242 0.00000 0.00000 0.00000 0.00000 0.84242 A24 2.73229 0.00000 0.00000 0.00000 0.00000 2.73229 A25 1.08807 0.00000 0.00000 0.00000 0.00000 1.08807 A26 1.11382 0.00000 0.00000 0.00000 0.00000 1.11382 A27 0.23347 0.00000 0.00000 0.00000 0.00000 0.23346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.26040 0.00000 0.00000 0.00000 0.00000 0.26040 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 D26 -2.08339 0.00000 0.00000 0.00000 0.00000 -2.08339 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.05820 0.00000 0.00000 0.00000 0.00000 -1.05820 D29 1.05820 0.00000 0.00000 0.00000 0.00000 1.05820 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.75671 0.00000 0.00000 0.00000 0.00000 1.75671 D32 -2.43285 0.00000 0.00000 0.00000 0.00000 -2.43285 D33 -0.27484 0.00000 0.00000 0.00000 0.00000 -0.27484 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 -2.06150 0.00000 0.00000 0.00001 0.00001 -2.06149 D36 2.06148 0.00000 0.00000 0.00001 0.00001 2.06149 D37 -1.05966 0.00000 0.00000 0.00000 0.00000 -1.05966 D38 0.56174 0.00000 0.00000 0.00000 0.00000 0.56174 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 -1.40175 0.00000 0.00000 0.00000 0.00000 -1.40175 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-5.255182D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3662 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4026 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4023 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1342 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0139 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3523 -DE/DX = 0.0 ! ! R9 R(7,8) 1.074 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3431 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4964 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1062 -DE/DX = 0.0 ! ! R15 R(12,14) 3.9464 -DE/DX = 0.0 ! ! R16 R(13,14) 2.277 -DE/DX = 0.0 ! ! A1 A(2,1,3) 135.191 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.3554 -DE/DX = 0.0 ! ! A3 A(3,1,9) 118.4536 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.4694 -DE/DX = 0.0 ! ! A5 A(1,2,5) 107.0902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 122.4404 -DE/DX = 0.0 ! ! A7 A(1,3,14) 151.2506 -DE/DX = 0.0 ! ! A8 A(2,5,6) 125.6443 -DE/DX = 0.0 ! ! A9 A(2,5,7) 109.1757 -DE/DX = 0.0 ! ! A10 A(6,5,7) 125.1799 -DE/DX = 0.0 ! ! A11 A(5,7,8) 126.2631 -DE/DX = 0.0 ! ! A12 A(5,7,9) 107.4669 -DE/DX = 0.0 ! ! A13 A(8,7,9) 126.27 -DE/DX = 0.0 ! ! A14 A(1,9,7) 109.9118 -DE/DX = 0.0 ! ! A15 A(1,9,10) 123.8024 -DE/DX = 0.0 ! ! A16 A(7,9,10) 126.2859 -DE/DX = 0.0 ! ! A17 A(9,10,11) 108.9256 -DE/DX = 0.0 ! ! A18 A(9,10,12) 108.9255 -DE/DX = 0.0 ! ! A19 A(9,10,13) 106.1274 -DE/DX = 0.0 ! ! A20 A(11,10,12) 111.0482 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.8288 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.8287 -DE/DX = 0.0 ! ! A23 A(10,12,14) 48.267 -DE/DX = 0.0 ! ! A24 A(10,13,14) 156.5488 -DE/DX = 0.0 ! ! A25 A(3,14,12) 62.342 -DE/DX = 0.0 ! ! A26 A(3,14,13) 63.8172 -DE/DX = 0.0 ! ! A27 A(12,14,13) 13.3766 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9999 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) -180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,14) -179.9998 -DE/DX = 0.0 ! ! D6 D(9,1,3,14) 0.0002 -DE/DX = 0.0 ! ! D7 D(2,1,9,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D9 D(3,1,9,7) -180.0 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) 180.0 -DE/DX = 0.0 ! ! D15 D(1,3,14,12) 14.92 -DE/DX = 0.0 ! ! D16 D(1,3,14,13) -0.0002 -DE/DX = 0.0 ! ! D17 D(2,5,7,8) 180.0 -DE/DX = 0.0 ! ! D18 D(2,5,7,9) 0.0 -DE/DX = 0.0 ! ! D19 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,7,9) 180.0 -DE/DX = 0.0 ! ! D21 D(5,7,9,1) 0.0 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -180.0 -DE/DX = 0.0 ! ! D23 D(8,7,9,1) -180.0 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 119.3695 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) -119.3694 -DE/DX = 0.0 ! ! D27 D(1,9,10,13) 0.0 -DE/DX = 0.0 ! ! D28 D(7,9,10,11) -60.6305 -DE/DX = 0.0 ! ! D29 D(7,9,10,12) 60.6306 -DE/DX = 0.0 ! ! D30 D(7,9,10,13) 180.0 -DE/DX = 0.0 ! ! D31 D(9,10,12,14) 100.6521 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -139.3919 -DE/DX = 0.0 ! ! D33 D(13,10,12,14) -15.7472 -DE/DX = 0.0 ! ! D34 D(9,10,13,14) -0.0004 -DE/DX = 0.0 ! ! D35 D(11,10,13,14) -118.1151 -DE/DX = 0.0 ! ! D36 D(12,10,13,14) 118.1143 -DE/DX = 0.0 ! ! D37 D(10,12,14,3) -60.7138 -DE/DX = 0.0 ! ! D38 D(10,12,14,13) 32.1852 -DE/DX = 0.0 ! ! D39 D(10,13,14,3) 0.0004 -DE/DX = 0.0 ! ! D40 D(10,13,14,12) -80.3144 -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 0.620278D+01 0.157659D+02 0.525894D+02 x -0.612513D+01 -0.155685D+02 -0.519310D+02 y -0.927930D+00 -0.235856D+01 -0.786732D+01 z 0.310135D+00 0.788283D+00 0.262943D+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 0.569788D+02 0.844339D+01 0.939454D+01 aniso 0.514301D+02 0.762116D+01 0.847968D+01 xx 0.818361D+02 0.121269D+02 0.134929D+02 yx 0.630547D+00 0.934374D-01 0.103963D+00 yy 0.633499D+02 0.938749D+01 0.104450D+02 zx -0.432604D+01 -0.641054D+00 -0.713268D+00 zy 0.676252D+01 0.100210D+01 0.111499D+01 zz 0.257505D+02 0.381582D+01 0.424568D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -4.03714015 2.34896283 -11.94026979 6 -3.98597258 3.99265266 -9.95014416 1 -4.03120662 2.53953290 -14.01868263 1 -3.92286803 6.01969531 -9.91822633 7 -4.03129617 2.53683269 -7.73634025 1 -4.00991914 3.22358615 -5.94768823 6 -4.10839416 0.06024931 -8.36176727 1 -4.15707724 -1.50351930 -7.06883416 7 -4.11293795 -0.08580365 -10.89560302 6 -4.18674263 -2.45660580 -12.43510340 1 -2.52051308 -3.59136362 -11.99655528 1 -5.92033337 -3.48552017 -11.99656038 1 -4.16787664 -1.85066943 -14.43571980 17 -4.08126710 0.93161828 -17.71700353 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620278D+01 0.157659D+02 0.525894D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620278D+01 0.157659D+02 0.525894D+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 0.569788D+02 0.844339D+01 0.939454D+01 aniso 0.514301D+02 0.762116D+01 0.847968D+01 xx 0.242789D+02 0.359777D+01 0.400306D+01 yx 0.126465D+01 0.187401D+00 0.208512D+00 yy 0.648630D+02 0.961171D+01 0.106945D+02 zx 0.790674D-01 0.117166D-01 0.130365D-01 zy 0.254001D+01 0.376391D+00 0.418792D+00 zz 0.817945D+02 0.121207D+02 0.134861D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-03-S|Freq|RB3LYP|3-21G|C4H7Cl1N2|CASEYCAME|01-May-2026 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq| |CJC_HMim-Cl_optfreqB||0,1|C,5.9121878178,2.4623373147,-2.2395861365|C ,4.751798713,3.1522447071,-2.0300708866|H,6.9843041246,2.7251278408,-2 .276390832|H,4.586586131,4.1948215411,-1.8357812352|N,3.7016459826,2.2 263979685,-2.1104301279|H,2.7166580785,2.4388771972,-1.9975680288|C,4. 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MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 3 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 01 15:26:51 2026.