Entering Link 1 = C:\G16W\l1.exe PID= 8188. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64W-G16RevC.01 30-May-2019 15-May-2026 ****************************************** %mem=2GB %chk=D:\KATW_RINGA_OPTFREQ2.chk ----------------------------------------------- # opt=readfc freq b3lyp/3-21g geom=connectivity ----------------------------------------------- 1/10=3,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ KATW_RINGA_OPTFREQ ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35321 1.49517 0.00001 C 1.68556 1.17831 -0.00002 H 0.22934 -1.755 0.00005 H -1.5278 0.14052 0.00005 H -0.13553 2.45127 0.00001 H 2.56286 1.79828 -0.00006 N -0.36125 0.30392 0.00006 N 1.76614 -0.21883 -0.00001 C 0.4982 -0.71426 0.00004 C 3.00816 -1.02153 -0.00002 H 3.04763 -1.64657 0.8948 H 3.04735 -1.64699 -0.89456 H 3.85896 -0.33972 -0.00031 Cl -3.18752 -0.30726 -0.00002 Add virtual bond connecting atoms N7 and H4 Dist= 2.23D+00. Add virtual bond connecting atoms Cl14 and H4 Dist= 3.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Force constant matrix read from checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3695 D2E/DX2 = 0.4175 ! ! R2 R(1,5) 1.0738 D2E/DX2 = 0.3886 ! ! R3 R(1,7) 1.3891 D2E/DX2 = 0.3154 ! ! R4 R(2,6) 1.0743 D2E/DX2 = 0.3867 ! ! R5 R(2,8) 1.3995 D2E/DX2 = 0.3113 ! ! R6 R(3,9) 1.0749 D2E/DX2 = 0.386 ! ! R7 R(4,7) 1.1779 D2E/DX2 = 0.1423 ! ! R8 R(4,14) 1.7191 D2E/DX2 = 0.0688 ! ! R9 R(7,9) 1.3324 D2E/DX2 = 0.423 ! ! R10 R(8,9) 1.3613 D2E/DX2 = 0.3696 ! ! R11 R(8,10) 1.4788 D2E/DX2 = 0.3109 ! ! R12 R(10,11) 1.0922 D2E/DX2 = 0.3463 ! ! R13 R(10,12) 1.0922 D2E/DX2 = 0.3463 ! ! R14 R(10,13) 1.0903 D2E/DX2 = 0.3525 ! ! A1 A(2,1,5) 130.4529 D2E/DX2 = 0.0773 ! ! A2 A(2,1,7) 107.5759 D2E/DX2 = 0.1029 ! ! A3 A(5,1,7) 121.9712 D2E/DX2 = 0.0844 ! ! A4 A(1,2,6) 131.3742 D2E/DX2 = 0.0779 ! ! A5 A(1,2,8) 106.6784 D2E/DX2 = 0.1055 ! ! A6 A(6,2,8) 121.9474 D2E/DX2 = 0.0844 ! ! A7 A(1,7,4) 128.9268 D2E/DX2 = 0.0526 ! ! A8 A(1,7,9) 108.8787 D2E/DX2 = 0.1011 ! ! A9 A(4,7,9) 122.1945 D2E/DX2 = 0.0556 ! ! A10 A(2,8,9) 108.0414 D2E/DX2 = 0.1094 ! ! A11 A(2,8,10) 126.175 D2E/DX2 = 0.1082 ! ! A12 A(9,8,10) 125.7836 D2E/DX2 = 0.1074 ! ! A13 A(3,9,7) 125.3476 D2E/DX2 = 0.0827 ! ! A14 A(3,9,8) 125.8269 D2E/DX2 = 0.0821 ! ! A15 A(7,9,8) 108.8255 D2E/DX2 = 0.1093 ! ! A16 A(8,10,11) 109.9365 D2E/DX2 = 0.1342 ! ! A17 A(8,10,12) 109.9359 D2E/DX2 = 0.1342 ! ! A18 A(8,10,13) 108.4179 D2E/DX2 = 0.1357 ! ! A19 A(11,10,12) 109.9981 D2E/DX2 = 0.0634 ! ! A20 A(11,10,13) 109.262 D2E/DX2 = 0.0616 ! ! A21 A(12,10,13) 109.2616 D2E/DX2 = 0.0616 ! ! A22 L(7,4,14,3,-1) 172.8747 D2E/DX2 = 0.0286 ! ! A23 L(7,4,14,3,-2) 180.0026 D2E/DX2 = 0.0338 ! ! D1 D(5,1,2,6) -0.0002 D2E/DX2 = 0.0072 ! ! D2 D(5,1,2,8) -179.9995 D2E/DX2 = 0.0091 ! ! D3 D(7,1,2,6) 179.9999 D2E/DX2 = 0.0082 ! ! D4 D(7,1,2,8) 0.0007 D2E/DX2 = 0.0148 ! ! D5 D(2,1,7,4) -179.9973 D2E/DX2 = 0.0052 ! ! D6 D(2,1,7,9) -0.0009 D2E/DX2 = 0.017 ! ! D7 D(5,1,7,4) 0.0028 D2E/DX2 = 0.0049 ! ! D8 D(5,1,7,9) 179.9993 D2E/DX2 = 0.0088 ! ! D9 D(1,2,8,9) -0.0003 D2E/DX2 = 0.0128 ! ! D10 D(1,2,8,10) -179.999 D2E/DX2 = 0.0078 ! ! D11 D(6,2,8,9) -179.9996 D2E/DX2 = 0.0061 ! ! D12 D(6,2,8,10) 0.0017 D2E/DX2 = 0.0038 ! ! D13 D(1,7,9,3) -179.9994 D2E/DX2 = 0.0081 ! ! D14 D(1,7,9,8) 0.0006 D2E/DX2 = 0.0153 ! ! D15 D(4,7,9,3) -0.0027 D2E/DX2 = 0.0056 ! ! D16 D(4,7,9,8) 179.9974 D2E/DX2 = 0.0057 ! ! D17 D(2,8,9,3) 179.9999 D2E/DX2 = 0.0063 ! ! D18 D(2,8,9,7) -0.0002 D2E/DX2 = 0.0129 ! ! D19 D(10,8,9,3) -0.0014 D2E/DX2 = 0.0045 ! ! D20 D(10,8,9,7) 179.9985 D2E/DX2 = 0.008 ! ! D21 D(2,8,10,11) 119.3676 D2E/DX2 = 0.0142 ! ! D22 D(2,8,10,12) -119.3981 D2E/DX2 = 0.0142 ! ! D23 D(2,8,10,13) -0.0157 D2E/DX2 = 0.0127 ! ! D24 D(9,8,10,11) -60.6309 D2E/DX2 = 0.0143 ! ! D25 D(9,8,10,12) 60.6034 D2E/DX2 = 0.0143 ! ! D26 D(9,8,10,13) 179.9859 D2E/DX2 = 0.0134 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353214 1.495165 0.000010 2 6 0 1.685562 1.178305 -0.000023 3 1 0 0.229340 -1.754998 0.000054 4 1 0 -1.527798 0.140521 0.000054 5 1 0 -0.135529 2.451268 0.000006 6 1 0 2.562862 1.798277 -0.000064 7 7 0 -0.361246 0.303915 0.000058 8 7 0 1.766140 -0.218830 -0.000011 9 6 0 0.498196 -0.714258 0.000036 10 6 0 3.008156 -1.021532 -0.000016 11 1 0 3.047633 -1.646574 0.894802 12 1 0 3.047345 -1.646986 -0.894558 13 1 0 3.858962 -0.339715 -0.000314 14 17 0 -3.187520 -0.307263 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369508 0.000000 3 H 3.252523 3.274882 0.000000 4 H 2.318031 3.376785 2.584671 0.000000 5 H 1.073780 2.221893 4.222061 2.697770 0.000000 6 H 2.230341 1.074253 4.251010 4.413803 2.776277 7 N 1.389075 2.225754 2.141942 1.177939 2.159183 8 N 2.221292 1.399457 2.172917 3.313482 3.278074 9 C 2.214175 2.234196 1.074906 2.198931 3.228337 10 C 3.658207 2.566815 2.873985 4.682440 4.684346 11 H 4.234509 3.261271 2.958903 4.992880 5.265500 12 H 4.234585 3.261428 2.958572 4.992739 5.265607 13 H 3.956900 2.651047 3.895790 5.408124 4.872940 14 Cl 3.973103 5.094491 3.710912 1.719066 4.113896 6 7 8 9 10 6 H 0.000000 7 N 3.283828 0.000000 8 N 2.168752 2.190670 0.000000 9 C 3.252027 1.332410 1.361298 0.000000 10 C 2.854752 3.620729 1.478829 2.528699 0.000000 11 H 3.592045 4.028080 2.116924 2.858225 1.092216 12 H 3.592309 4.028008 2.116915 2.858048 1.092215 13 H 2.500177 4.269006 2.096310 3.381572 1.090296 14 Cl 6.123740 2.891602 4.954449 3.708119 6.236712 11 12 13 14 11 H 0.000000 12 H 1.789360 0.000000 13 H 1.779710 1.779706 0.000000 14 Cl 6.439844 6.439611 7.046557 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 0.353214 1.495165 0.000010 2 6 0 1.685562 1.178305 -0.000023 3 1 0 0.229340 -1.754998 0.000054 4 1 0 -1.527798 0.140521 0.000054 5 1 0 -0.135529 2.451268 0.000006 6 1 0 2.562862 1.798277 -0.000064 7 7 0 -0.361246 0.303915 0.000058 8 7 0 1.766140 -0.218830 -0.000011 9 6 0 0.498196 -0.714258 0.000036 10 6 0 3.008156 -1.021532 -0.000016 11 1 0 3.047633 -1.646574 0.894802 12 1 0 3.047345 -1.646986 -0.894558 13 1 0 3.858962 -0.339715 -0.000314 14 17 0 -3.187520 -0.307263 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8170677 0.8553988 0.7493060 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.4580901717 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.70D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 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) = -722.687305982 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0053 ********************************************************************** 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 -- -100.65854 -14.38991 -14.33874 -10.25483 -10.22668 Alpha occ. eigenvalues -- -10.21827 -10.20825 -9.22622 -6.99558 -6.99121 Alpha occ. eigenvalues -- -6.99105 -1.09943 -0.96513 -0.82409 -0.78522 Alpha occ. eigenvalues -- -0.67964 -0.66133 -0.64669 -0.60767 -0.53245 Alpha occ. eigenvalues -- -0.51400 -0.50580 -0.49294 -0.48630 -0.46286 Alpha occ. eigenvalues -- -0.45378 -0.34378 -0.29702 -0.21339 -0.18896 Alpha occ. eigenvalues -- -0.18748 Alpha virt. eigenvalues -- -0.03793 0.00191 0.06317 0.08948 0.09955 Alpha virt. eigenvalues -- 0.11118 0.12808 0.13610 0.14849 0.18148 Alpha virt. eigenvalues -- 0.21171 0.23102 0.32568 0.35130 0.41495 Alpha virt. eigenvalues -- 0.57325 0.59107 0.61167 0.63788 0.64458 Alpha virt. eigenvalues -- 0.67989 0.68148 0.69487 0.71456 0.71475 Alpha virt. eigenvalues -- 0.76382 0.77888 0.79219 0.80073 0.82265 Alpha virt. eigenvalues -- 0.91296 0.93714 0.96109 0.96714 1.02103 Alpha virt. eigenvalues -- 1.05641 1.11499 1.13291 1.17068 1.18157 Alpha virt. eigenvalues -- 1.27900 1.33964 1.47575 1.63879 1.66105 Alpha virt. eigenvalues -- 1.69791 1.75733 1.91741 2.65401 2.70202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933168 0.541420 0.002917 -0.004179 0.384946 -0.022830 2 C 0.541420 5.012557 0.001763 0.001015 -0.032838 0.375529 3 H 0.002917 0.001763 0.388639 0.000357 -0.000025 -0.000025 4 H -0.004179 0.001015 0.000357 0.406445 0.000016 0.000007 5 H 0.384946 -0.032838 -0.000025 0.000016 0.412324 -0.000821 6 H -0.022830 0.375529 -0.000025 0.000007 -0.000821 0.430782 7 N 0.304050 -0.054839 -0.027565 0.086604 -0.028082 0.003056 8 N -0.050117 0.270837 -0.031832 0.000903 0.002387 -0.032406 9 C -0.147343 -0.130380 0.370205 -0.015467 0.003337 0.003018 10 C 0.002916 -0.030158 0.000975 0.000010 -0.000034 0.000022 11 H -0.000093 0.000943 0.000313 0.000000 0.000001 0.000001 12 H -0.000093 0.000944 0.000313 0.000000 0.000001 0.000001 13 H 0.000250 -0.002297 -0.000024 0.000000 -0.000001 0.001333 14 Cl 0.000585 -0.000092 0.001935 0.204742 0.000518 0.000001 7 8 9 10 11 12 1 C 0.304050 -0.050117 -0.147343 0.002916 -0.000093 -0.000093 2 C -0.054839 0.270837 -0.130380 -0.030158 0.000943 0.000944 3 H -0.027565 -0.031832 0.370205 0.000975 0.000313 0.000313 4 H 0.086604 0.000903 -0.015467 0.000010 0.000000 0.000000 5 H -0.028082 0.002387 0.003337 -0.000034 0.000001 0.000001 6 H 0.003056 -0.032406 0.003018 0.000022 0.000001 0.000001 7 N 7.163787 -0.088533 0.383593 0.002359 0.000039 0.000039 8 N -0.088533 7.146401 0.325368 0.218700 -0.032690 -0.032686 9 C 0.383593 0.325368 4.811273 -0.038541 -0.001717 -0.001718 10 C 0.002359 0.218700 -0.038541 5.138855 0.364841 0.364844 11 H 0.000039 -0.032690 -0.001717 0.364841 0.471184 -0.028841 12 H 0.000039 -0.032686 -0.001718 0.364844 -0.028841 0.471176 13 H -0.000086 -0.024987 0.002218 0.367661 -0.023625 -0.023622 14 Cl -0.083275 -0.000041 0.000741 0.000002 0.000000 0.000000 13 14 1 C 0.000250 0.000585 2 C -0.002297 -0.000092 3 H -0.000024 0.001935 4 H 0.000000 0.204742 5 H -0.000001 0.000518 6 H 0.001333 0.000001 7 N -0.000086 -0.083275 8 N -0.024987 -0.000041 9 C 0.002218 0.000741 10 C 0.367661 0.000002 11 H -0.023625 0.000000 12 H -0.023622 0.000000 13 H 0.463814 0.000000 14 Cl 0.000000 17.536241 Mulliken charges: 1 1 C 0.054403 2 C 0.045597 3 H 0.292053 4 H 0.319546 5 H 0.258270 6 H 0.242331 7 N -0.661148 8 N -0.671306 9 C 0.435412 10 C -0.392452 11 H 0.249644 12 H 0.249641 13 H 0.239365 14 Cl -0.661357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312673 2 C 0.287928 7 N -0.341602 8 N -0.671306 9 C 0.727466 10 C 0.346198 14 Cl -0.661357 Electronic spatial extent (au): = 1421.2593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.7042 Y= 0.4232 Z= 0.0001 Tot= 13.7107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4567 YY= -40.8492 ZZ= -51.9649 XY= -5.8313 XZ= -0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0331 YY= 12.5744 ZZ= 1.4587 XY= -5.8313 XZ= -0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.0328 YYY= 4.2373 ZZZ= 0.0007 XYY= 13.2521 XXY= 4.9356 XXZ= -0.0003 XZZ= 2.7934 YZZ= -3.4498 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1732.9738 YYYY= -242.9265 ZZZZ= -57.6102 XXXY= -47.6386 XXXZ= -0.0064 YYYX= -10.6096 YYYZ= 0.0012 ZZZX= 0.0018 ZZZY= -0.0007 XXYY= -283.5176 XXZZ= -273.7147 YYZZ= -59.0010 XXYZ= -0.0021 YYXZ= -0.0018 ZZXY= -8.3398 N-N= 3.314580901717D+02 E-N=-2.366080400348D+03 KE= 7.189109710989D+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 -0.000009667 -0.000004233 0.000001787 2 6 0.000002022 -0.000009181 -0.000000895 3 1 0.000005458 -0.000002326 -0.000000124 4 1 0.000006794 0.000007741 -0.000000519 5 1 0.000001196 0.000001214 0.000000056 6 1 -0.000001176 0.000002120 0.000000069 7 7 0.000002259 0.000003849 -0.000001949 8 7 0.000016691 0.000005289 -0.000000227 9 6 -0.000019280 -0.000000832 0.000001252 10 6 -0.000000368 -0.000000863 0.000000144 11 1 0.000000545 0.000001010 -0.000002252 12 1 0.000000404 0.000001014 0.000002486 13 1 -0.000002685 -0.000002181 -0.000000206 14 17 -0.000002193 -0.000002622 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019280 RMS 0.000005110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011155 RMS 0.000002738 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00051 0.00653 0.00830 0.00858 0.01291 Eigenvalues --- 0.01549 0.02201 0.02727 0.03513 0.05227 Eigenvalues --- 0.06008 0.06547 0.06597 0.07532 0.10197 Eigenvalues --- 0.10459 0.11173 0.13349 0.14919 0.18297 Eigenvalues --- 0.18591 0.19400 0.23113 0.23900 0.31264 Eigenvalues --- 0.34392 0.34447 0.35089 0.35718 0.37999 Eigenvalues --- 0.38671 0.38719 0.39393 0.44377 0.47106 Eigenvalues --- 0.55409 RFO step: Lambda=-5.06049223D-04 EMin=-5.06046243D-04 I= 1 Eig= -5.06D-04 Dot1= 1.91D-07 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.91D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.29D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07908883 RMS(Int)= 0.01568215 Iteration 2 RMS(Cart)= 0.01915992 RMS(Int)= 0.00036715 Iteration 3 RMS(Cart)= 0.00039032 RMS(Int)= 0.00002803 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 0.00000 0.00000 0.00000 -0.00001 2.58799 R2 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 R3 2.62497 -0.00001 0.00000 0.00000 -0.00002 2.62495 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.64459 0.00000 0.00000 0.00000 0.00002 2.64461 R6 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 R7 2.22598 -0.00001 0.00000 0.00000 0.00000 2.22598 R8 3.24856 0.00000 0.00000 0.00000 0.00000 3.24856 R9 2.51789 0.00000 0.00000 0.00000 -0.00001 2.51788 R10 2.57248 0.00001 0.00000 0.00000 0.00002 2.57250 R11 2.79458 0.00000 0.00000 0.00000 0.00000 2.79458 R12 2.06399 0.00000 0.00000 0.00076 0.00076 2.06475 R13 2.06399 0.00000 0.00000 -0.00076 -0.00076 2.06322 R14 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 A1 2.27683 0.00000 0.00000 0.00000 0.00000 2.27683 A2 1.87755 0.00000 0.00000 0.00000 -0.00001 1.87755 A3 2.12880 0.00000 0.00000 0.00000 0.00000 2.12880 A4 2.29291 0.00000 0.00000 0.00000 -0.00002 2.29290 A5 1.86189 0.00000 0.00000 0.00000 0.00003 1.86192 A6 2.12838 0.00000 0.00000 0.00000 -0.00002 2.12837 A7 2.25020 0.00000 0.00000 0.00000 0.00000 2.25020 A8 1.90029 0.00000 0.00000 0.00000 -0.00001 1.90029 A9 2.13270 0.00000 0.00000 0.00000 0.00000 2.13270 A10 1.88568 0.00000 0.00000 0.00000 -0.00006 1.88562 A11 2.20217 0.00000 0.00000 0.00000 -0.00014 2.20202 A12 2.19534 0.00000 0.00000 0.00000 -0.00014 2.19520 A13 2.18773 0.00001 0.00000 0.00000 -0.00002 2.18771 A14 2.19609 -0.00001 0.00000 0.00000 -0.00002 2.19607 A15 1.89936 0.00000 0.00000 0.00000 0.00003 1.89940 A16 1.91875 0.00000 0.00000 0.00583 0.00583 1.92458 A17 1.91874 0.00000 0.00000 -0.00583 -0.00584 1.91290 A18 1.89225 0.00000 0.00000 0.00000 -0.00001 1.89224 A19 1.91983 0.00000 0.00000 0.00000 0.00000 1.91983 A20 1.90698 0.00000 0.00000 0.00354 0.00352 1.91051 A21 1.90698 0.00000 0.00000 -0.00354 -0.00355 1.90342 A22 3.01723 -0.00001 0.00000 0.00000 0.00000 3.01723 A23 3.14164 0.00000 0.00000 -0.00072 -0.00072 3.14092 D1 0.00000 0.00000 0.00000 0.00286 0.00286 0.00286 D2 -3.14158 0.00000 0.00000 0.00510 0.00510 -3.13648 D3 3.14159 0.00000 0.00000 -0.00133 -0.00133 3.14027 D4 0.00001 0.00000 0.00000 0.00091 0.00091 0.00092 D5 -3.14155 0.00000 0.00000 0.00398 0.00398 -3.13757 D6 -0.00001 0.00000 0.00000 0.00037 0.00037 0.00035 D7 0.00005 0.00000 0.00000 0.00022 0.00022 0.00027 D8 3.14158 0.00000 0.00000 -0.00339 -0.00339 3.13819 D9 -0.00001 0.00000 0.00000 -0.00185 -0.00185 -0.00185 D10 -3.14158 0.00000 0.00000 0.02498 0.02498 -3.11660 D11 -3.14159 0.00000 0.00000 0.00013 0.00013 -3.14146 D12 0.00003 0.00000 0.00000 0.02696 0.02696 0.02699 D13 -3.14158 0.00000 0.00000 0.00181 0.00181 -3.13978 D14 0.00001 0.00000 0.00000 -0.00155 -0.00155 -0.00153 D15 -0.00005 0.00000 0.00000 -0.00151 -0.00151 -0.00156 D16 3.14155 0.00000 0.00000 -0.00487 -0.00487 3.13668 D17 3.14159 0.00000 0.00000 -0.00126 -0.00126 3.14033 D18 0.00000 0.00000 0.00000 0.00211 0.00211 0.00211 D19 -0.00002 0.00000 0.00000 -0.02796 -0.02796 -0.02798 D20 3.14157 0.00000 0.00000 -0.02458 -0.02458 3.11698 D21 2.08336 0.00000 0.00000 -0.25656 -0.25655 1.82681 D22 -2.08389 0.00000 0.00000 -0.25657 -0.25657 -2.34046 D23 -0.00027 0.00000 0.00000 -0.26428 -0.26428 -0.26455 D24 -1.05821 0.00000 0.00000 -0.22512 -0.22511 -1.28332 D25 1.05773 0.00000 0.00000 -0.22512 -0.22513 0.83260 D26 3.14135 0.00000 0.00000 -0.23284 -0.23284 2.90851 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.414640 0.001800 NO RMS Displacement 0.096072 0.001200 NO Predicted change in Energy=-9.127939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352876 1.494554 0.040814 2 6 0 1.685309 1.178077 0.038939 3 1 0 0.230269 -1.753601 -0.074138 4 1 0 -1.527529 0.140585 -0.022911 5 1 0 -0.136198 2.450121 0.067302 6 1 0 2.562348 1.797851 0.065461 7 7 0 -0.361099 0.303929 -0.005530 8 7 0 1.766473 -0.218164 -0.010346 9 6 0 0.498717 -0.713507 -0.034604 10 6 0 3.008326 -1.021054 -0.000373 11 1 0 3.153781 -1.481121 0.979934 12 1 0 2.951602 -1.792990 -0.770404 13 1 0 3.847439 -0.360360 -0.219732 14 17 0 -3.186998 -0.307027 -0.054398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369504 0.000000 3 H 3.252501 3.274854 0.000000 4 H 2.318020 3.376765 2.584651 0.000000 5 H 1.073780 2.221889 4.222036 2.697758 0.000000 6 H 2.230329 1.074254 4.250988 4.413778 2.776259 7 N 1.389063 2.225736 2.141928 1.177939 2.159172 8 N 2.221324 1.399467 2.172915 3.313503 3.278099 9 C 2.214158 2.234167 1.074906 2.198928 3.228320 10 C 3.658060 2.566729 2.873964 4.682296 4.684194 11 H 4.193049 3.180128 3.119653 5.054729 5.206873 12 H 4.268419 3.329530 2.809269 4.935592 5.314156 13 H 3.964917 2.666178 3.878948 5.401848 4.883704 14 Cl 3.973093 5.094470 3.710888 1.719066 4.113886 6 7 8 9 10 6 H 0.000000 7 N 3.283807 0.000000 8 N 2.168752 2.190700 0.000000 9 C 3.252001 1.332406 1.361307 0.000000 10 C 2.854726 3.620585 1.478828 2.528615 0.000000 11 H 3.455100 4.063487 2.121400 2.944126 1.092620 12 H 3.707334 3.994508 2.112414 2.779088 1.091810 13 H 2.527977 4.266024 2.096302 3.372377 1.090296 14 Cl 6.123714 2.891602 4.954464 3.708115 6.236570 11 12 13 14 11 H 0.000000 12 H 1.789363 0.000000 13 H 1.782264 1.777130 0.000000 14 Cl 6.530989 6.356349 7.036583 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 0.353244 1.495191 0.004075 2 6 0 1.685578 1.178361 -0.002704 3 1 0 0.229386 -1.754911 -0.011981 4 1 0 -1.527746 0.140538 0.001359 5 1 0 -0.135510 2.451283 0.007149 6 1 0 2.562855 1.798363 -0.004284 7 7 0 -0.361196 0.303946 0.001216 8 7 0 1.766197 -0.218758 -0.010925 9 6 0 0.498251 -0.714188 -0.006594 10 6 0 3.008082 -1.021396 0.009721 11 1 0 3.164129 -1.451875 1.001767 12 1 0 2.943028 -1.816080 -0.736131 13 1 0 3.844776 -0.367861 -0.238434 14 17 0 -3.187462 -0.307270 0.001267 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8167101 0.8554269 0.7493333 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.4599039716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.70D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006142 -0.000630 0.000015 Ang= 0.71 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) = -722.687390892 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000047887 -0.000064842 -0.000019136 2 6 0.000163941 0.000037203 0.000166952 3 1 0.000035565 0.000004072 0.000005605 4 1 0.000014077 0.000011096 0.000002580 5 1 -0.000000341 0.000007101 0.000008037 6 1 0.000004759 0.000035484 -0.000000486 7 7 -0.000082828 -0.000073628 -0.000021752 8 7 -0.000139250 -0.000402578 0.000102219 9 6 -0.000047743 0.000094089 -0.000148435 10 6 0.000075974 0.000364220 -0.000108230 11 1 -0.000097272 0.000105084 -0.000005215 12 1 -0.000174877 -0.000084550 0.000131032 13 1 0.000203222 -0.000029388 -0.000112243 14 17 -0.000003115 -0.000003364 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402578 RMS 0.000117941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312387 RMS 0.000082165 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00044 0.00653 0.00828 0.00858 0.01290 Eigenvalues --- 0.01549 0.02201 0.02727 0.03513 0.05226 Eigenvalues --- 0.06008 0.06546 0.06574 0.07532 0.10196 Eigenvalues --- 0.10459 0.11173 0.13349 0.14911 0.18297 Eigenvalues --- 0.18589 0.19275 0.23105 0.23898 0.31262 Eigenvalues --- 0.34392 0.34444 0.35044 0.35716 0.37998 Eigenvalues --- 0.38670 0.38718 0.39392 0.44370 0.47097 Eigenvalues --- 0.55407 Use linear search instead of GDIIS. RFO step: Lambda=-5.68003624D-04 EMin=-4.42911356D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07918660 RMS(Int)= 0.03373415 Iteration 2 RMS(Cart)= 0.04301586 RMS(Int)= 0.00182457 Iteration 3 RMS(Cart)= 0.00188523 RMS(Int)= 0.00003278 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00003271 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 0.00002 0.00000 0.00008 0.00007 2.58805 R2 2.02915 0.00001 0.00000 0.00006 0.00006 2.02921 R3 2.62495 0.00005 0.00000 0.00022 0.00020 2.62515 R4 2.03004 0.00002 0.00000 0.00010 0.00010 2.03014 R5 2.64461 0.00000 0.00000 0.00024 0.00027 2.64487 R6 2.03128 -0.00001 0.00000 -0.00006 -0.00006 2.03121 R7 2.22598 -0.00001 0.00000 -0.00010 -0.00010 2.22588 R8 3.24856 0.00000 0.00000 0.00008 0.00008 3.24865 R9 2.51788 -0.00005 0.00000 -0.00014 -0.00014 2.51774 R10 2.57250 -0.00001 0.00000 -0.00031 -0.00029 2.57221 R11 2.79458 -0.00019 0.00000 -0.00118 -0.00118 2.79340 R12 2.06475 -0.00006 0.00000 0.00077 0.00077 2.06553 R13 2.06322 -0.00002 0.00000 -0.00099 -0.00099 2.06223 R14 2.06036 0.00016 0.00000 0.00072 0.00072 2.06108 A1 2.27683 -0.00003 0.00000 -0.00019 -0.00019 2.27664 A2 1.87755 0.00006 0.00000 0.00043 0.00042 1.87797 A3 2.12880 -0.00003 0.00000 -0.00026 -0.00026 2.12854 A4 2.29290 0.00002 0.00000 -0.00022 -0.00024 2.29266 A5 1.86192 -0.00009 0.00000 -0.00051 -0.00047 1.86145 A6 2.12837 0.00007 0.00000 0.00072 0.00070 2.12907 A7 2.25020 0.00002 0.00000 0.00034 0.00034 2.25054 A8 1.90029 -0.00005 0.00000 -0.00040 -0.00041 1.89988 A9 2.13270 0.00003 0.00000 0.00005 0.00005 2.13274 A10 1.88562 0.00006 0.00000 0.00022 0.00016 1.88578 A11 2.20202 -0.00016 0.00000 -0.00185 -0.00201 2.20002 A12 2.19520 0.00010 0.00000 0.00090 0.00074 2.19593 A13 2.18771 0.00003 0.00000 0.00050 0.00048 2.18819 A14 2.19607 -0.00004 0.00000 -0.00076 -0.00079 2.19529 A15 1.89940 0.00002 0.00000 0.00025 0.00029 1.89968 A16 1.92458 -0.00023 0.00000 0.00437 0.00435 1.92893 A17 1.91290 -0.00017 0.00000 -0.00932 -0.00932 1.90358 A18 1.89224 0.00031 0.00000 0.00439 0.00437 1.89661 A19 1.91983 0.00005 0.00000 -0.00183 -0.00183 1.91801 A20 1.91051 0.00001 0.00000 0.00517 0.00513 1.91564 A21 1.90342 0.00003 0.00000 -0.00275 -0.00275 1.90067 A22 3.01723 -0.00001 0.00000 -0.00061 -0.00061 3.01662 A23 3.14092 0.00000 0.00000 -0.00054 -0.00054 3.14038 D1 0.00286 -0.00001 0.00000 0.00280 0.00279 0.00565 D2 -3.13648 0.00000 0.00000 0.00540 0.00540 -3.13108 D3 3.14027 0.00000 0.00000 -0.00164 -0.00165 3.13862 D4 0.00092 0.00000 0.00000 0.00097 0.00096 0.00189 D5 -3.13757 0.00000 0.00000 0.00463 0.00463 -3.13293 D6 0.00035 0.00000 0.00000 0.00048 0.00048 0.00084 D7 0.00027 0.00000 0.00000 0.00065 0.00065 0.00092 D8 3.13819 0.00000 0.00000 -0.00350 -0.00350 3.13469 D9 -0.00185 -0.00001 0.00000 -0.00204 -0.00204 -0.00390 D10 -3.11660 -0.00001 0.00000 0.02641 0.02639 -3.09021 D11 -3.14146 0.00000 0.00000 0.00026 0.00027 -3.14119 D12 0.02699 -0.00001 0.00000 0.02872 0.02870 0.05569 D13 -3.13978 0.00000 0.00000 0.00196 0.00195 -3.13783 D14 -0.00153 -0.00001 0.00000 -0.00178 -0.00179 -0.00332 D15 -0.00156 0.00000 0.00000 -0.00186 -0.00186 -0.00342 D16 3.13668 0.00000 0.00000 -0.00560 -0.00560 3.13108 D17 3.14033 0.00000 0.00000 -0.00138 -0.00137 3.13896 D18 0.00211 0.00001 0.00000 0.00238 0.00238 0.00449 D19 -0.02798 0.00001 0.00000 -0.02975 -0.02977 -0.05775 D20 3.11698 0.00001 0.00000 -0.02599 -0.02602 3.09096 D21 1.82681 -0.00002 0.00000 -0.31576 -0.31574 1.51107 D22 -2.34046 -0.00021 0.00000 -0.32127 -0.32126 -2.66173 D23 -0.26455 -0.00009 0.00000 -0.32738 -0.32739 -0.59194 D24 -1.28332 -0.00002 0.00000 -0.28238 -0.28237 -1.56569 D25 0.83260 -0.00022 0.00000 -0.28789 -0.28790 0.54470 D26 2.90851 -0.00010 0.00000 -0.29401 -0.29402 2.61448 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.493305 0.001800 NO RMS Displacement 0.120260 0.001200 NO Predicted change in Energy=-3.252159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351874 1.491837 0.091424 2 6 0 1.684714 1.176929 0.088553 3 1 0 0.234498 -1.748268 -0.164793 4 1 0 -1.526497 0.140774 -0.052258 5 1 0 -0.138457 2.445324 0.150635 6 1 0 2.560569 1.796129 0.148591 7 7 0 -0.360630 0.303860 -0.012660 8 7 0 1.767539 -0.215915 -0.021100 9 6 0 0.500678 -0.710616 -0.076610 10 6 0 3.009270 -1.017696 -0.002715 11 1 0 3.294656 -1.258533 1.024546 12 1 0 2.848570 -1.936815 -0.568668 13 1 0 3.803230 -0.442667 -0.480777 14 17 0 -3.184696 -0.307050 -0.124155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369539 0.000000 3 H 3.252339 3.274766 0.000000 4 H 2.318253 3.377177 2.585005 0.000000 5 H 1.073810 2.221854 4.221944 2.697920 0.000000 6 H 2.230290 1.074306 4.251067 4.414142 2.776005 7 N 1.389167 2.226192 2.142091 1.177884 2.159142 8 N 2.221078 1.399607 2.172318 3.313438 3.277882 9 C 2.213860 2.234289 1.074872 2.198840 3.228017 10 C 3.656278 2.564987 2.873912 4.681634 4.682330 11 H 4.134636 3.065855 3.319478 5.134305 5.125285 12 H 4.292419 3.388496 2.651799 4.870757 5.351904 13 H 3.997696 2.726782 3.813174 5.378664 4.927076 14 Cl 3.973638 5.094958 3.710747 1.719110 4.114686 6 7 8 9 10 6 H 0.000000 7 N 3.284247 0.000000 8 N 2.169335 2.190740 0.000000 9 C 3.252328 1.332330 1.361156 0.000000 10 C 2.853390 3.619784 1.478204 2.528398 0.000000 11 H 3.261463 4.108282 2.124268 3.052715 1.093029 12 H 3.812123 3.953320 2.104746 2.694120 1.091287 13 H 2.636763 4.256075 2.099228 3.337963 1.090676 14 Cl 6.124200 2.891537 4.954145 3.707709 6.235782 11 12 13 14 11 H 0.000000 12 H 1.788125 0.000000 13 H 1.786137 1.775269 0.000000 14 Cl 6.648822 6.265303 6.998334 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 0.354192 1.495177 0.008450 2 6 0 1.686442 1.178091 -0.005802 3 1 0 0.229367 -1.754601 -0.024271 4 1 0 -1.527638 0.141300 0.003030 5 1 0 -0.134187 2.451479 0.014836 6 1 0 2.563734 1.798156 -0.009483 7 7 0 -0.361090 0.304326 0.002794 8 7 0 1.766036 -0.219149 -0.022658 9 6 0 0.498014 -0.713900 -0.013299 10 6 0 3.007555 -1.020357 0.019580 11 1 0 3.318104 -1.191517 1.053493 12 1 0 2.832615 -1.975430 -0.478554 13 1 0 3.789689 -0.480705 -0.515786 14 17 0 -3.187266 -0.306999 0.002483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8175890 0.8555562 0.7494808 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.4833565476 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= 5.68D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007678 -0.000787 0.000144 Ang= 0.88 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) = -722.687633888 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.000139371 -0.000085059 -0.000214208 2 6 0.000247230 0.000105699 0.000138639 3 1 0.000056335 0.000004874 0.000097730 4 1 0.000015633 0.000004721 0.000040388 5 1 -0.000003687 0.000006638 0.000076461 6 1 0.000009142 0.000056554 0.000048784 7 7 -0.000155763 -0.000168384 -0.000175475 8 7 -0.000264037 -0.000774261 0.001171834 9 6 -0.000081901 0.000231463 -0.000338144 10 6 0.000142845 0.000642253 -0.000948646 11 1 -0.000381784 0.000260855 -0.000121174 12 1 -0.000223773 -0.000216910 0.000316040 13 1 0.000503340 -0.000067212 -0.000086992 14 17 -0.000002952 -0.000001230 -0.000005237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171834 RMS 0.000327853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769115 RMS 0.000189114 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.43D-04 DEPred=-3.25D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 5.0454D-01 2.2501D+00 Trust test= 7.47D-01 RLast= 7.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00015 0.00316 0.00653 0.00858 0.01271 Eigenvalues --- 0.01545 0.02201 0.02727 0.03511 0.05204 Eigenvalues --- 0.05970 0.06057 0.06567 0.07532 0.10194 Eigenvalues --- 0.10457 0.11172 0.13346 0.14796 0.17251 Eigenvalues --- 0.18298 0.18934 0.23050 0.23896 0.31257 Eigenvalues --- 0.34145 0.34443 0.34885 0.35705 0.37996 Eigenvalues --- 0.38669 0.38717 0.39389 0.44352 0.47066 Eigenvalues --- 0.55401 RFO step: Lambda=-5.03854364D-04 EMin=-1.48622602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08150359 RMS(Int)= 0.06451109 Iteration 2 RMS(Cart)= 0.07759073 RMS(Int)= 0.00775528 Iteration 3 RMS(Cart)= 0.00832747 RMS(Int)= 0.00026217 Iteration 4 RMS(Cart)= 0.00008036 RMS(Int)= 0.00025305 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58805 0.00000 0.00000 -0.00012 -0.00019 2.58787 R2 2.02921 0.00001 0.00000 0.00026 0.00026 2.02946 R3 2.62515 0.00012 0.00000 0.00217 0.00198 2.62713 R4 2.03014 0.00004 0.00000 0.00042 0.00042 2.03057 R5 2.64487 0.00003 0.00000 0.00148 0.00163 2.64651 R6 2.03121 -0.00003 0.00000 -0.00029 -0.00029 2.03093 R7 2.22588 -0.00001 0.00000 0.00089 0.00089 2.22677 R8 3.24865 0.00000 0.00000 -0.00174 -0.00174 3.24691 R9 2.51774 -0.00012 0.00000 -0.00104 -0.00109 2.51665 R10 2.57221 -0.00002 0.00000 -0.00172 -0.00157 2.57064 R11 2.79340 -0.00031 0.00000 -0.00474 -0.00474 2.78867 R12 2.06553 -0.00027 0.00000 -0.00177 -0.00177 2.06376 R13 2.06223 0.00005 0.00000 -0.00012 -0.00012 2.06211 R14 2.06108 0.00037 0.00000 0.00426 0.00426 2.06534 A1 2.27664 -0.00006 0.00000 -0.00052 -0.00053 2.27612 A2 1.87797 0.00011 0.00000 0.00204 0.00199 1.87995 A3 2.12854 -0.00005 0.00000 -0.00142 -0.00144 2.12711 A4 2.29266 0.00003 0.00000 -0.00046 -0.00061 2.29205 A5 1.86145 -0.00014 0.00000 -0.00262 -0.00235 1.85911 A6 2.12907 0.00012 0.00000 0.00311 0.00297 2.13203 A7 2.25054 0.00005 0.00000 -0.00008 -0.00009 2.25045 A8 1.89988 -0.00010 0.00000 -0.00199 -0.00203 1.89785 A9 2.13274 0.00005 0.00000 0.00214 0.00214 2.13488 A10 1.88578 0.00008 0.00000 0.00146 0.00099 1.88677 A11 2.20002 -0.00027 0.00000 -0.00412 -0.00530 2.19472 A12 2.19593 0.00020 0.00000 0.00672 0.00552 2.20146 A13 2.18819 0.00003 0.00000 0.00221 0.00205 2.19024 A14 2.19529 -0.00008 0.00000 -0.00328 -0.00344 2.19185 A15 1.89968 0.00005 0.00000 0.00114 0.00141 1.90110 A16 1.92893 -0.00077 0.00000 -0.01944 -0.01958 1.90935 A17 1.90358 -0.00012 0.00000 -0.01089 -0.01112 1.89247 A18 1.89661 0.00077 0.00000 0.02885 0.02886 1.92547 A19 1.91801 0.00008 0.00000 -0.01234 -0.01273 1.90528 A20 1.91564 0.00001 0.00000 0.00308 0.00317 1.91880 A21 1.90067 0.00005 0.00000 0.01155 0.01148 1.91215 A22 3.01662 0.00000 0.00000 0.00263 0.00263 3.01925 A23 3.14038 0.00001 0.00000 0.00126 0.00126 3.14164 D1 0.00565 -0.00005 0.00000 -0.01120 -0.01116 -0.00550 D2 -3.13108 -0.00002 0.00000 -0.01634 -0.01635 3.13576 D3 3.13862 -0.00001 0.00000 0.00241 0.00250 3.14112 D4 0.00189 0.00002 0.00000 -0.00273 -0.00269 -0.00080 D5 -3.13293 -0.00003 0.00000 -0.01169 -0.01169 3.13857 D6 0.00084 0.00000 0.00000 -0.00029 -0.00033 0.00050 D7 0.00092 0.00001 0.00000 0.00052 0.00057 0.00149 D8 3.13469 0.00004 0.00000 0.01192 0.01192 -3.13658 D9 -0.00390 -0.00004 0.00000 0.00473 0.00471 0.00082 D10 -3.09021 -0.00017 0.00000 -0.07292 -0.07264 3.12034 D11 -3.14119 -0.00001 0.00000 0.00020 0.00012 -3.14107 D12 0.05569 -0.00014 0.00000 -0.07746 -0.07723 -0.02154 D13 -3.13783 -0.00001 0.00000 -0.00613 -0.00606 3.13930 D14 -0.00332 -0.00003 0.00000 0.00330 0.00333 0.00001 D15 -0.00342 0.00002 0.00000 0.00433 0.00438 0.00096 D16 3.13108 0.00000 0.00000 0.01377 0.01378 -3.13833 D17 3.13896 0.00003 0.00000 0.00452 0.00443 -3.13980 D18 0.00449 0.00004 0.00000 -0.00499 -0.00501 -0.00052 D19 -0.05775 0.00014 0.00000 0.08151 0.08172 0.02397 D20 3.09096 0.00015 0.00000 0.07199 0.07229 -3.11993 D21 1.51107 0.00010 0.00000 -0.34282 -0.34303 1.16804 D22 -2.66173 -0.00036 0.00000 -0.37730 -0.37718 -3.03891 D23 -0.59194 0.00008 0.00000 -0.35298 -0.35292 -0.94486 D24 -1.56569 -0.00005 0.00000 -0.43364 -0.43383 -1.99952 D25 0.54470 -0.00051 0.00000 -0.46812 -0.46798 0.07671 D26 2.61448 -0.00007 0.00000 -0.44380 -0.44373 2.17076 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.603592 0.001800 NO RMS Displacement 0.161160 0.001200 NO Predicted change in Energy=-5.053187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350351 1.484866 0.142633 2 6 0 1.682442 1.169010 0.176355 3 1 0 0.242296 -1.743309 -0.233323 4 1 0 -1.525366 0.143559 -0.108472 5 1 0 -0.142304 2.435080 0.230627 6 1 0 2.555006 1.785126 0.293177 7 7 0 -0.360365 0.302800 -0.031446 8 7 0 1.766303 -0.220322 0.021293 9 6 0 0.502771 -0.708906 -0.102226 10 6 0 3.012870 -1.008481 -0.029340 11 1 0 3.505683 -0.970722 0.944508 12 1 0 2.757355 -2.043625 -0.261625 13 1 0 3.679996 -0.614483 -0.800185 14 17 0 -3.181720 -0.293299 -0.241963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369441 0.000000 3 H 3.251788 3.274669 0.000000 4 H 2.319584 3.379750 2.588530 0.000000 5 H 1.073946 2.221616 4.221623 2.697947 0.000000 6 H 2.230095 1.074530 4.251550 4.416504 2.775219 7 N 1.390216 2.228579 2.142549 1.178354 2.159364 8 N 2.219754 1.400472 2.169543 3.314263 3.276853 9 C 2.212651 2.235129 1.074719 2.200017 3.226696 10 C 3.651761 2.560042 2.873614 4.682846 4.677694 11 H 4.077871 2.914227 3.554416 5.259453 5.041521 12 H 4.290378 3.415888 2.533083 4.811334 5.358091 13 H 4.047555 2.850385 3.662425 5.305552 4.997238 14 Cl 3.973072 5.096411 3.718399 1.718188 4.111623 6 7 8 9 10 6 H 0.000000 7 N 3.286649 0.000000 8 N 2.172048 2.190698 0.000000 9 C 3.253953 1.331752 1.360326 0.000000 10 C 2.849192 3.619140 1.475698 2.528963 0.000000 11 H 2.987092 4.185771 2.107337 3.190875 1.092095 12 H 3.874027 3.908820 2.094436 2.624887 1.091223 13 H 2.866908 4.213891 2.119530 3.254354 1.092928 14 Cl 6.125051 2.891313 4.955559 3.710489 6.239361 11 12 13 14 11 H 0.000000 12 H 1.779290 0.000000 13 H 1.789202 1.784310 0.000000 14 Cl 6.825538 6.191659 6.891873 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 0.354520 1.492440 -0.003225 2 6 0 1.687280 1.177659 0.002544 3 1 0 0.234499 -1.757099 0.011719 4 1 0 -1.528616 0.138089 -0.001652 5 1 0 -0.135093 2.448284 -0.004474 6 1 0 2.563311 1.799899 0.002751 7 7 0 -0.361555 0.300830 -0.001067 8 7 0 1.766165 -0.220573 0.009289 9 6 0 0.499057 -0.715464 0.006435 10 6 0 3.010295 -1.013990 -0.008457 11 1 0 3.550146 -0.863052 0.928799 12 1 0 2.745735 -2.068367 -0.103680 13 1 0 3.638087 -0.716650 -0.852234 14 17 0 -3.188662 -0.305104 -0.001327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8401923 0.8547799 0.7492169 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.5152990467 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= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009736 -0.001149 0.000027 Ang= 1.12 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.687822579 A.U. after 14 cycles NFock= 14 Conv=0.17D-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 -0.000457546 0.000110004 0.000414153 2 6 -0.000725640 -0.000428741 0.000091762 3 1 -0.000107969 -0.000012268 -0.000236056 4 1 0.000015701 0.000036508 -0.000027025 5 1 0.000032054 -0.000001173 -0.000213499 6 1 -0.000022342 -0.000142956 -0.000074770 7 7 0.000364370 0.000507791 0.000577216 8 7 0.000509743 0.001769189 -0.002466574 9 6 0.000126935 -0.000377895 -0.000062542 10 6 -0.000011892 -0.001354237 0.002366417 11 1 0.001047201 -0.000205012 -0.000032274 12 1 0.000556739 0.000033421 -0.000449870 13 1 -0.001313623 0.000078230 0.000112437 14 17 -0.000013731 -0.000012860 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466574 RMS 0.000731065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977293 RMS 0.000453780 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.89D-04 DEPred=-5.05D-04 R= 3.73D-01 Trust test= 3.73D-01 RLast= 1.01D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00027 0.00650 0.00686 0.00858 0.01288 Eigenvalues --- 0.01548 0.02201 0.02727 0.03513 0.05238 Eigenvalues --- 0.06013 0.06488 0.06908 0.07533 0.10208 Eigenvalues --- 0.10462 0.11174 0.13348 0.14965 0.18297 Eigenvalues --- 0.18339 0.21356 0.23401 0.23917 0.31279 Eigenvalues --- 0.34306 0.34461 0.35646 0.35990 0.38041 Eigenvalues --- 0.38675 0.38732 0.39433 0.44526 0.47281 Eigenvalues --- 0.55431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.53424285D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36284 -0.36284 Iteration 1 RMS(Cart)= 0.06447779 RMS(Int)= 0.00406642 Iteration 2 RMS(Cart)= 0.00423485 RMS(Int)= 0.00012397 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00012349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58787 0.00000 -0.00007 0.00012 0.00002 2.58789 R2 2.02946 -0.00003 0.00009 -0.00012 -0.00003 2.02944 R3 2.62713 -0.00048 0.00072 -0.00110 -0.00048 2.62665 R4 2.03057 -0.00011 0.00015 -0.00016 -0.00001 2.03056 R5 2.64651 -0.00014 0.00059 -0.00088 -0.00020 2.64630 R6 2.03093 0.00007 -0.00010 0.00012 0.00001 2.03094 R7 2.22677 0.00000 0.00032 -0.00134 -0.00102 2.22575 R8 3.24691 0.00002 -0.00063 0.00222 0.00159 3.24849 R9 2.51665 0.00033 -0.00040 0.00054 0.00012 2.51677 R10 2.57064 0.00013 -0.00057 0.00069 0.00020 2.57085 R11 2.78867 0.00094 -0.00172 0.00210 0.00038 2.78905 R12 2.06376 0.00044 -0.00064 0.00100 0.00036 2.06412 R13 2.06211 -0.00007 -0.00004 -0.00053 -0.00058 2.06153 R14 2.06534 -0.00085 0.00154 -0.00166 -0.00012 2.06522 A1 2.27612 0.00014 -0.00019 0.00002 -0.00017 2.27594 A2 1.87995 -0.00029 0.00072 -0.00088 -0.00018 1.87977 A3 2.12711 0.00015 -0.00052 0.00090 0.00037 2.12747 A4 2.29205 -0.00013 -0.00022 0.00011 -0.00018 2.29187 A5 1.85911 0.00047 -0.00085 0.00105 0.00034 1.85945 A6 2.13203 -0.00035 0.00108 -0.00116 -0.00016 2.13187 A7 2.25045 -0.00012 -0.00003 0.00092 0.00089 2.25134 A8 1.89785 0.00023 -0.00074 0.00093 0.00018 1.89803 A9 2.13488 -0.00011 0.00078 -0.00183 -0.00106 2.13382 A10 1.88677 -0.00035 0.00036 -0.00042 -0.00030 1.88647 A11 2.19472 0.00061 -0.00192 0.00204 -0.00049 2.19423 A12 2.20146 -0.00025 0.00200 -0.00040 0.00100 2.20245 A13 2.19024 -0.00008 0.00074 -0.00077 -0.00011 2.19013 A14 2.19185 0.00014 -0.00125 0.00147 0.00014 2.19199 A15 1.90110 -0.00006 0.00051 -0.00068 -0.00003 1.90106 A16 1.90935 0.00170 -0.00710 0.01249 0.00533 1.91469 A17 1.89247 0.00081 -0.00403 0.00224 -0.00188 1.89058 A18 1.92547 -0.00198 0.01047 -0.01299 -0.00252 1.92295 A19 1.90528 -0.00034 -0.00462 0.00465 -0.00011 1.90517 A20 1.91880 0.00000 0.00115 0.00132 0.00250 1.92130 A21 1.91215 -0.00017 0.00417 -0.00751 -0.00338 1.90877 A22 3.01925 -0.00003 0.00095 -0.00399 -0.00303 3.01622 A23 3.14164 -0.00001 0.00046 -0.00066 -0.00020 3.14144 D1 -0.00550 0.00013 -0.00405 0.00882 0.00478 -0.00072 D2 3.13576 0.00005 -0.00593 0.01242 0.00649 -3.14093 D3 3.14112 0.00005 0.00091 -0.00151 -0.00057 3.14055 D4 -0.00080 -0.00003 -0.00097 0.00210 0.00113 0.00033 D5 3.13857 0.00005 -0.00424 0.00803 0.00379 -3.14082 D6 0.00050 -0.00007 -0.00012 -0.00032 -0.00046 0.00005 D7 0.00149 -0.00002 0.00021 -0.00123 -0.00101 0.00048 D8 -3.13658 -0.00014 0.00433 -0.00958 -0.00526 3.14135 D9 0.00082 0.00011 0.00171 -0.00312 -0.00141 -0.00059 D10 3.12034 0.00034 -0.02636 0.05462 0.02835 -3.13450 D11 -3.14107 0.00004 0.00004 0.00008 0.00010 -3.14096 D12 -0.02154 0.00027 -0.02802 0.05782 0.02986 0.00832 D13 3.13930 0.00005 -0.00220 0.00504 0.00286 -3.14102 D14 0.00001 0.00014 0.00121 -0.00166 -0.00044 -0.00043 D15 0.00096 -0.00006 0.00159 -0.00265 -0.00105 -0.00009 D16 -3.13833 0.00003 0.00500 -0.00936 -0.00435 3.14050 D17 -3.13980 -0.00007 0.00161 -0.00373 -0.00216 3.14123 D18 -0.00052 -0.00016 -0.00182 0.00298 0.00115 0.00064 D19 0.02397 -0.00031 0.02965 -0.06179 -0.03206 -0.00810 D20 -3.11993 -0.00040 0.02623 -0.05508 -0.02876 3.13449 D21 1.16804 -0.00063 -0.12446 -0.05486 -0.17940 0.98865 D22 -3.03891 0.00042 -0.13685 -0.04074 -0.17756 3.06672 D23 -0.94486 -0.00047 -0.12805 -0.05631 -0.18434 -1.12920 D24 -1.99952 -0.00036 -0.15741 0.01310 -0.14437 -2.14389 D25 0.07671 0.00069 -0.16980 0.02722 -0.14253 -0.06582 D26 2.17076 -0.00020 -0.16100 0.01165 -0.14931 2.02145 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.272654 0.001800 NO RMS Displacement 0.064495 0.001200 NO Predicted change in Energy=-8.575188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349074 1.482099 0.171287 2 6 0 1.681297 1.166157 0.198807 3 1 0 0.243789 -1.734883 -0.290879 4 1 0 -1.524301 0.146146 -0.120482 5 1 0 -0.143818 2.430181 0.278662 6 1 0 2.553264 1.779729 0.332257 7 7 0 -0.360395 0.304621 -0.034134 8 7 0 1.766694 -0.218340 0.006729 9 6 0 0.503475 -0.704450 -0.130226 10 6 0 3.013038 -1.008040 -0.029134 11 1 0 3.572674 -0.855092 0.896338 12 1 0 2.748375 -2.062684 -0.117343 13 1 0 3.621051 -0.713929 -0.888304 14 17 0 -3.178901 -0.294219 -0.273567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369451 0.000000 3 H 3.251716 3.274486 0.000000 4 H 2.319361 3.379087 2.587169 0.000000 5 H 1.073933 2.221526 4.221655 2.698493 0.000000 6 H 2.230011 1.074525 4.251408 4.415892 2.774926 7 N 1.389963 2.228231 2.142553 1.177815 2.159340 8 N 2.219959 1.400364 2.169727 3.313560 3.276990 9 C 2.212633 2.234883 1.074727 2.198974 3.226777 10 C 3.652077 2.559810 2.874988 4.682727 4.677803 11 H 4.047191 2.854698 3.642114 5.292972 4.998685 12 H 4.290156 3.415263 2.531901 4.809854 5.357932 13 H 4.080577 2.911904 3.578431 5.272944 5.041972 14 Cl 3.974897 5.096799 3.713572 1.719028 4.115706 6 7 8 9 10 6 H 0.000000 7 N 3.286274 0.000000 8 N 2.171852 2.190814 0.000000 9 C 3.253717 1.331815 1.360434 0.000000 10 C 2.848447 3.619829 1.475902 2.529880 0.000000 11 H 2.880914 4.204729 2.111498 3.239832 1.092284 12 H 3.873544 3.908390 2.093011 2.623841 1.090917 13 H 2.974604 4.197496 2.117861 3.208435 1.092866 14 Cl 6.125847 2.891351 4.954112 3.707928 6.237740 11 12 13 14 11 H 0.000000 12 H 1.779128 0.000000 13 H 1.790870 1.781877 0.000000 14 Cl 6.875102 6.187445 6.840571 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 0.356093 1.493937 0.001100 2 6 0 1.688339 1.176901 -0.000828 3 1 0 0.230919 -1.755364 -0.004329 4 1 0 -1.528261 0.141663 0.000275 5 1 0 -0.131730 2.450681 0.002871 6 1 0 2.565300 1.797823 -0.001628 7 7 0 -0.361634 0.303616 -0.000014 8 7 0 1.765353 -0.221341 -0.003570 9 6 0 0.497328 -0.714181 -0.002484 10 6 0 3.009156 -1.015828 0.002181 11 1 0 3.618623 -0.739553 0.865492 12 1 0 2.741806 -2.070927 0.075598 13 1 0 3.568466 -0.847149 -0.921440 14 17 0 -3.188038 -0.305769 0.000496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8324940 0.8551384 0.7493688 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.5209972310 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= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004279 -0.000393 0.000164 Ang= 0.49 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) = -722.687876426 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000277391 0.000252765 -0.000108538 2 6 -0.000614308 -0.000221578 -0.000276527 3 1 -0.000128922 -0.000041923 0.000071507 4 1 -0.000038905 -0.000021883 0.000031209 5 1 0.000002302 -0.000032122 0.000029581 6 1 -0.000023664 -0.000148416 0.000047807 7 7 0.000374785 0.000393746 -0.000021023 8 7 0.000448233 0.001434876 0.000642254 9 6 0.000204169 -0.000431458 -0.000203654 10 6 -0.000156402 -0.001230119 -0.000178330 11 1 0.000058949 0.000150651 -0.000237591 12 1 0.000490716 -0.000349103 -0.000163351 13 1 -0.000347012 0.000238489 0.000369160 14 17 0.000007450 0.000006076 -0.000002505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434876 RMS 0.000387342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034040 RMS 0.000251324 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.38D-05 DEPred=-8.58D-05 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 8.4853D-01 1.2183D+00 Trust test= 6.28D-01 RLast= 4.06D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Eigenvalues --- 0.00038 0.00652 0.00847 0.00859 0.01292 Eigenvalues --- 0.01549 0.02201 0.02727 0.03513 0.05222 Eigenvalues --- 0.06012 0.06431 0.06656 0.07533 0.10194 Eigenvalues --- 0.10457 0.11173 0.13347 0.15074 0.18292 Eigenvalues --- 0.18351 0.19003 0.23023 0.23895 0.31255 Eigenvalues --- 0.34398 0.34470 0.34849 0.35705 0.37983 Eigenvalues --- 0.38667 0.38715 0.39376 0.44287 0.47046 Eigenvalues --- 0.55395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.76742104D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64535 0.25544 0.09921 Iteration 1 RMS(Cart)= 0.03867045 RMS(Int)= 0.00148931 Iteration 2 RMS(Cart)= 0.00153749 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58789 -0.00003 0.00001 0.00000 0.00002 2.58791 R2 2.02944 -0.00003 -0.00002 -0.00011 -0.00012 2.02931 R3 2.62665 -0.00027 -0.00003 -0.00080 -0.00082 2.62583 R4 2.03056 -0.00010 -0.00004 -0.00017 -0.00021 2.03035 R5 2.64630 -0.00006 -0.00009 -0.00062 -0.00072 2.64559 R6 2.03094 0.00006 0.00002 0.00012 0.00014 2.03108 R7 2.22575 0.00003 0.00027 -0.00044 -0.00017 2.22558 R8 3.24849 -0.00001 -0.00039 0.00082 0.00043 3.24892 R9 2.51677 0.00024 0.00007 0.00036 0.00043 2.51720 R10 2.57085 0.00004 0.00008 0.00058 0.00066 2.57150 R11 2.78905 0.00068 0.00033 0.00197 0.00230 2.79135 R12 2.06412 -0.00015 0.00005 -0.00016 -0.00012 2.06400 R13 2.06153 0.00023 0.00022 0.00011 0.00033 2.06186 R14 2.06522 -0.00042 -0.00038 -0.00095 -0.00133 2.06389 A1 2.27594 0.00014 0.00011 0.00023 0.00034 2.27628 A2 1.87977 -0.00027 -0.00013 -0.00084 -0.00096 1.87881 A3 2.12747 0.00012 0.00001 0.00061 0.00062 2.12810 A4 2.29187 -0.00007 0.00012 0.00022 0.00036 2.29223 A5 1.85945 0.00034 0.00011 0.00103 0.00112 1.86057 A6 2.13187 -0.00027 -0.00024 -0.00125 -0.00148 2.13039 A7 2.25134 -0.00011 -0.00031 0.00013 -0.00017 2.25116 A8 1.89803 0.00023 0.00014 0.00079 0.00094 1.89896 A9 2.13382 -0.00012 0.00016 -0.00093 -0.00077 2.13306 A10 1.88647 -0.00020 0.00001 -0.00052 -0.00048 1.88599 A11 2.19423 0.00066 0.00070 0.00262 0.00340 2.19764 A12 2.20245 -0.00046 -0.00090 -0.00208 -0.00290 2.19955 A13 2.19013 -0.00006 -0.00016 -0.00087 -0.00103 2.18911 A14 2.19199 0.00017 0.00029 0.00133 0.00164 2.19363 A15 1.90106 -0.00010 -0.00013 -0.00046 -0.00061 1.90045 A16 1.91469 -0.00003 0.00005 0.00201 0.00206 1.91674 A17 1.89058 0.00103 0.00177 0.00517 0.00695 1.89753 A18 1.92295 -0.00070 -0.00197 -0.00605 -0.00802 1.91493 A19 1.90517 -0.00014 0.00130 0.00225 0.00355 1.90872 A20 1.92130 -0.00004 -0.00120 -0.00182 -0.00303 1.91826 A21 1.90877 -0.00011 0.00006 -0.00138 -0.00130 1.90747 A22 3.01622 0.00001 0.00082 -0.00120 -0.00038 3.01583 A23 3.14144 0.00001 -0.00005 0.00007 0.00001 3.14145 D1 -0.00072 -0.00002 -0.00059 0.00175 0.00116 0.00044 D2 -3.14093 -0.00002 -0.00068 0.00046 -0.00022 -3.14115 D3 3.14055 0.00001 -0.00005 0.00102 0.00097 3.14152 D4 0.00033 0.00001 -0.00014 -0.00027 -0.00040 -0.00007 D5 -3.14082 -0.00002 -0.00019 -0.00036 -0.00055 -3.14137 D6 0.00005 -0.00001 0.00019 -0.00032 -0.00012 -0.00008 D7 0.00048 0.00000 0.00030 -0.00102 -0.00072 -0.00024 D8 3.14135 0.00002 0.00068 -0.00098 -0.00029 3.14106 D9 -0.00059 -0.00001 0.00003 0.00075 0.00078 0.00019 D10 -3.13450 -0.00013 -0.00285 -0.00037 -0.00324 -3.13774 D11 -3.14096 -0.00001 -0.00005 -0.00039 -0.00044 -3.14140 D12 0.00832 -0.00013 -0.00293 -0.00152 -0.00446 0.00386 D13 -3.14102 0.00000 -0.00041 0.00023 -0.00020 -3.14122 D14 -0.00043 0.00000 -0.00017 0.00080 0.00062 0.00020 D15 -0.00009 0.00001 -0.00006 0.00026 0.00019 0.00010 D16 3.14050 0.00001 0.00018 0.00084 0.00101 3.14152 D17 3.14123 0.00001 0.00033 -0.00039 -0.00006 3.14117 D18 0.00064 0.00001 0.00009 -0.00097 -0.00088 -0.00024 D19 -0.00810 0.00013 0.00326 0.00077 0.00401 -0.00408 D20 3.13449 0.00013 0.00303 0.00019 0.00319 3.13769 D21 0.98865 -0.00021 0.09765 -0.00340 0.09426 1.08291 D22 3.06672 0.00022 0.10039 0.00355 0.10395 -3.11252 D23 -1.12920 0.00031 0.10039 0.00146 0.10184 -1.02737 D24 -2.14389 -0.00035 0.09424 -0.00474 0.08951 -2.05438 D25 -0.06582 0.00008 0.09698 0.00221 0.09919 0.03338 D26 2.02145 0.00017 0.09698 0.00012 0.09708 2.11853 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.162888 0.001800 NO RMS Displacement 0.038673 0.001200 NO Predicted change in Energy=-2.474215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349240 1.485290 0.155810 2 6 0 1.681409 1.169010 0.182574 3 1 0 0.241134 -1.737733 -0.263459 4 1 0 -1.524303 0.145333 -0.110933 5 1 0 -0.143068 2.434772 0.252277 6 1 0 2.554264 1.783340 0.305414 7 7 0 -0.360201 0.305269 -0.031383 8 7 0 1.766918 -0.217559 0.009164 9 6 0 0.502990 -0.705586 -0.117497 10 6 0 3.012162 -1.011336 -0.025019 11 1 0 3.533243 -0.924244 0.930931 12 1 0 2.756198 -2.056847 -0.203539 13 1 0 3.654725 -0.654215 -0.832728 14 17 0 -3.179393 -0.298200 -0.251597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369461 0.000000 3 H 3.251976 3.274522 0.000000 4 H 2.318792 3.377965 2.585724 0.000000 5 H 1.073867 2.221650 4.221776 2.698382 0.000000 6 H 2.230101 1.074415 4.251134 4.414875 2.775390 7 N 1.389531 2.227106 2.142270 1.177727 2.159258 8 N 2.220588 1.399985 2.171006 3.313344 3.277501 9 C 2.213204 2.234463 1.074803 2.198641 3.227379 10 C 3.654722 2.562793 2.874561 4.682390 4.680602 11 H 4.067498 2.893275 3.595318 5.273352 5.025816 12 H 4.297594 3.422048 2.535935 4.814650 5.365460 13 H 4.059670 2.872101 3.626387 5.289858 5.014211 14 Cl 3.974678 5.095940 3.711119 1.719253 4.116102 6 7 8 9 10 6 H 0.000000 7 N 3.285154 0.000000 8 N 2.170547 2.190806 0.000000 9 C 3.252896 1.332045 1.360782 0.000000 10 C 2.851152 3.620266 1.477120 2.529423 0.000000 11 H 2.946300 4.194837 2.113992 3.213945 1.092223 12 H 3.879027 3.914227 2.099261 2.628736 1.091092 13 H 2.906554 4.205044 2.112644 3.232279 1.092161 14 Cl 6.125185 2.891455 4.953836 3.707276 6.236606 11 12 13 14 11 H 0.000000 12 H 1.781463 0.000000 13 H 1.788341 1.780620 0.000000 14 Cl 6.844690 6.190831 6.868015 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 0.355357 1.495131 0.000549 2 6 0 1.687513 1.177663 -0.000387 3 1 0 0.229628 -1.754412 -0.002702 4 1 0 -1.527846 0.142229 0.000082 5 1 0 -0.132455 2.451807 0.001214 6 1 0 2.564807 1.797923 -0.000334 7 7 0 -0.361382 0.304720 -0.000147 8 7 0 1.765623 -0.220141 -0.001564 9 6 0 0.497429 -0.713507 -0.001565 10 6 0 3.008393 -1.018511 0.001761 11 1 0 3.577295 -0.814376 0.911502 12 1 0 2.744836 -2.076809 -0.030245 13 1 0 3.608675 -0.769488 -0.876001 14 17 0 -3.187457 -0.306681 0.000372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8222727 0.8554466 0.7494253 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.5011838269 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= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002572 0.000233 -0.000050 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) = -722.687896173 A.U. after 10 cycles NFock= 10 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 -0.000006359 -0.000067983 -0.000010551 2 6 0.000130590 -0.000008324 0.000067230 3 1 0.000015277 0.000010977 0.000011598 4 1 0.000014674 0.000001157 -0.000010800 5 1 0.000000249 0.000003750 -0.000000550 6 1 -0.000003315 0.000023092 0.000003133 7 7 -0.000062286 0.000014656 -0.000041136 8 7 -0.000189614 -0.000214361 -0.000081005 9 6 0.000069906 0.000036092 0.000059849 10 6 0.000123948 0.000189820 -0.000053947 11 1 0.000022840 -0.000039982 0.000051998 12 1 -0.000132557 0.000093930 0.000037131 13 1 0.000021095 -0.000042509 -0.000033838 14 17 -0.000004446 -0.000000315 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214361 RMS 0.000072728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264125 RMS 0.000048486 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.97D-05 DEPred=-2.47D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.4270D+00 7.1988D-01 Trust test= 7.98D-01 RLast= 2.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00044 0.00652 0.00843 0.00858 0.01295 Eigenvalues --- 0.01549 0.02201 0.02726 0.03513 0.05259 Eigenvalues --- 0.06017 0.06605 0.06697 0.07532 0.10206 Eigenvalues --- 0.10452 0.11170 0.13358 0.15076 0.18298 Eigenvalues --- 0.18785 0.19828 0.23072 0.23969 0.31244 Eigenvalues --- 0.34425 0.34540 0.35121 0.35698 0.38022 Eigenvalues --- 0.38672 0.38727 0.39411 0.44229 0.47042 Eigenvalues --- 0.55414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.70527530D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94020 0.09283 0.02256 -0.05559 Iteration 1 RMS(Cart)= 0.01347069 RMS(Int)= 0.00018047 Iteration 2 RMS(Cart)= 0.00018743 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58791 0.00003 -0.00001 0.00010 0.00008 2.58799 R2 2.02931 0.00000 0.00002 0.00000 0.00002 2.02933 R3 2.62583 -0.00001 0.00014 -0.00017 -0.00003 2.62580 R4 2.03035 0.00001 0.00004 -0.00001 0.00002 2.03037 R5 2.64559 -0.00002 0.00013 -0.00011 0.00002 2.64561 R6 2.03108 -0.00002 -0.00002 -0.00002 -0.00004 2.03104 R7 2.22558 -0.00001 0.00003 -0.00019 -0.00017 2.22541 R8 3.24892 0.00000 -0.00007 0.00028 0.00021 3.24913 R9 2.51720 0.00000 -0.00008 0.00013 0.00004 2.51724 R10 2.57150 -0.00008 -0.00012 -0.00017 -0.00029 2.57122 R11 2.79135 -0.00008 -0.00039 0.00020 -0.00019 2.79116 R12 2.06400 0.00005 -0.00008 0.00012 0.00004 2.06404 R13 2.06186 -0.00007 -0.00005 -0.00011 -0.00015 2.06171 R14 2.06389 0.00002 0.00031 -0.00017 0.00015 2.06403 A1 2.27628 -0.00002 -0.00006 -0.00005 -0.00010 2.27618 A2 1.87881 0.00003 0.00016 0.00000 0.00016 1.87896 A3 2.12810 -0.00002 -0.00010 0.00005 -0.00005 2.12804 A4 2.29223 0.00001 -0.00006 -0.00005 -0.00011 2.29212 A5 1.86057 -0.00006 -0.00019 -0.00004 -0.00022 1.86035 A6 2.13039 0.00005 0.00025 0.00008 0.00033 2.13072 A7 2.25116 0.00002 0.00003 0.00014 0.00017 2.25133 A8 1.89896 -0.00004 -0.00016 0.00000 -0.00017 1.89880 A9 2.13306 0.00002 0.00013 -0.00013 0.00000 2.13305 A10 1.88599 0.00005 0.00007 0.00008 0.00014 1.88613 A11 2.19764 -0.00008 -0.00051 0.00012 -0.00042 2.19722 A12 2.19955 0.00003 0.00051 -0.00020 0.00029 2.19984 A13 2.18911 0.00000 0.00017 -0.00009 0.00008 2.18919 A14 2.19363 -0.00002 -0.00028 0.00012 -0.00017 2.19346 A15 1.90045 0.00002 0.00011 -0.00003 0.00009 1.90054 A16 1.91674 0.00007 -0.00104 0.00080 -0.00023 1.91651 A17 1.89753 -0.00026 -0.00110 -0.00078 -0.00188 1.89565 A18 1.91493 0.00010 0.00200 -0.00040 0.00160 1.91653 A19 1.90872 0.00004 -0.00092 0.00021 -0.00072 1.90801 A20 1.91826 0.00000 0.00044 0.00026 0.00070 1.91896 A21 1.90747 0.00005 0.00060 -0.00011 0.00049 1.90796 A22 3.01583 0.00000 0.00007 -0.00020 -0.00013 3.01570 A23 3.14145 0.00000 0.00006 0.00007 0.00014 3.14159 D1 0.00044 0.00000 -0.00053 0.00016 -0.00037 0.00007 D2 -3.14115 0.00001 -0.00068 0.00037 -0.00031 -3.14146 D3 3.14152 -0.00001 0.00006 -0.00002 0.00004 3.14156 D4 -0.00007 0.00001 -0.00009 0.00019 0.00010 0.00003 D5 -3.14137 0.00000 -0.00049 0.00039 -0.00010 -3.14147 D6 -0.00008 0.00001 -0.00003 0.00011 0.00008 0.00001 D7 -0.00024 0.00000 0.00004 0.00023 0.00027 0.00003 D8 3.14106 0.00001 0.00051 -0.00005 0.00045 3.14151 D9 0.00019 -0.00002 0.00017 -0.00042 -0.00025 -0.00006 D10 -3.13774 -0.00002 -0.00291 -0.00035 -0.00326 -3.14100 D11 -3.14140 -0.00001 0.00004 -0.00023 -0.00020 3.14159 D12 0.00386 0.00000 -0.00304 -0.00017 -0.00320 0.00066 D13 -3.14122 0.00000 -0.00023 -0.00010 -0.00033 -3.14154 D14 0.00020 -0.00003 0.00013 -0.00038 -0.00024 -0.00005 D15 0.00010 0.00000 0.00020 -0.00036 -0.00016 -0.00006 D16 3.14152 -0.00002 0.00056 -0.00064 -0.00008 3.14144 D17 3.14117 0.00001 0.00018 0.00021 0.00039 3.14156 D18 -0.00024 0.00003 -0.00019 0.00050 0.00031 0.00007 D19 -0.00408 0.00000 0.00324 0.00015 0.00340 -0.00069 D20 3.13769 0.00002 0.00288 0.00043 0.00332 3.14100 D21 1.08291 0.00005 -0.03063 0.00006 -0.03057 1.05233 D22 -3.11252 -0.00003 -0.03305 0.00032 -0.03272 3.13794 D23 -1.02737 -0.00006 -0.03180 -0.00051 -0.03231 -1.05967 D24 -2.05438 0.00006 -0.03424 0.00013 -0.03411 -2.08849 D25 0.03338 -0.00002 -0.03665 0.00040 -0.03625 -0.00287 D26 2.11853 -0.00005 -0.03540 -0.00044 -0.03584 2.08269 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.053347 0.001800 NO RMS Displacement 0.013469 0.001200 NO Predicted change in Energy=-1.257376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349073 1.484609 0.160563 2 6 0 1.681212 1.168187 0.189325 3 1 0 0.241788 -1.736860 -0.269841 4 1 0 -1.523969 0.145766 -0.115148 5 1 0 -0.143361 2.433777 0.259559 6 1 0 2.553731 1.782153 0.316400 7 7 0 -0.360137 0.305400 -0.032417 8 7 0 1.766798 -0.217777 0.011092 9 6 0 0.503247 -0.705197 -0.119960 10 6 0 3.012392 -1.010649 -0.026833 11 1 0 3.549574 -0.901428 0.917890 12 1 0 2.752900 -2.059897 -0.175309 13 1 0 3.640850 -0.673314 -0.854016 14 17 0 -3.178778 -0.297477 -0.261293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369505 0.000000 3 H 3.251865 3.274457 0.000000 4 H 2.318793 3.378051 2.585752 0.000000 5 H 1.073877 2.221648 4.221709 2.698421 0.000000 6 H 2.230097 1.074426 4.251142 4.414933 2.775275 7 N 1.389516 2.227257 2.142315 1.177639 2.159220 8 N 2.220452 1.399996 2.170758 3.313193 3.277375 9 C 2.213078 2.234463 1.074781 2.198583 3.227274 10 C 3.654408 2.562438 2.874487 4.682271 4.680264 11 H 4.063240 2.881820 3.612492 5.282482 5.019438 12 H 4.295896 3.420818 2.533568 4.812502 5.363819 13 H 4.064701 2.884418 3.609156 5.281304 5.021386 14 Cl 3.974862 5.096149 3.711088 1.719365 4.116405 6 7 8 9 10 6 H 0.000000 7 N 3.285285 0.000000 8 N 2.170760 2.190767 0.000000 9 C 3.252969 1.332067 1.360631 0.000000 10 C 2.850951 3.620216 1.477020 2.529384 0.000000 11 H 2.924910 4.200637 2.113752 3.224244 1.092243 12 H 3.878505 3.912295 2.097748 2.626636 1.091011 13 H 2.929337 4.200095 2.113763 3.222485 1.092239 14 Cl 6.125378 2.891468 4.953713 3.707225 6.236519 11 12 13 14 11 H 0.000000 12 H 1.780962 0.000000 13 H 1.788859 1.780930 0.000000 14 Cl 6.857547 6.188564 6.855648 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 0.355600 1.495107 0.000099 2 6 0 1.687779 1.177546 -0.000080 3 1 0 0.229610 -1.754316 -0.000262 4 1 0 -1.527777 0.142445 0.000050 5 1 0 -0.132060 2.451872 0.000171 6 1 0 2.565052 1.797855 -0.000138 7 7 0 -0.361393 0.304865 0.000051 8 7 0 1.765500 -0.220291 -0.000282 9 6 0 0.497378 -0.713425 -0.000141 10 6 0 3.008305 -1.018427 0.000195 11 1 0 3.594473 -0.790103 0.893094 12 1 0 2.742596 -2.076582 0.003654 13 1 0 3.591820 -0.795335 -0.895755 14 17 0 -3.187461 -0.306627 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8226427 0.8554578 0.7494417 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.5074032471 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= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000844 -0.000097 0.000029 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) = -722.687897600 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 -0.000000236 0.000017988 -0.000009189 2 6 -0.000020290 0.000002607 -0.000012138 3 1 -0.000004919 -0.000002426 0.000005229 4 1 -0.000004862 -0.000001727 0.000002406 5 1 -0.000000712 -0.000001324 0.000004274 6 1 -0.000000081 -0.000005518 0.000002284 7 7 0.000016532 0.000001163 -0.000007676 8 7 0.000039707 0.000057887 0.000070195 9 6 -0.000003443 -0.000022959 -0.000012745 10 6 -0.000028131 -0.000046629 -0.000045358 11 1 -0.000020950 0.000014048 -0.000013842 12 1 0.000023040 -0.000029711 0.000003193 13 1 0.000002689 0.000015388 0.000013422 14 17 0.000001655 0.000001213 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070195 RMS 0.000021665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057770 RMS 0.000012516 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.43D-06 DEPred=-1.26D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.4270D+00 2.4854D-01 Trust test= 1.13D+00 RLast= 8.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00039 0.00652 0.00851 0.00858 0.01296 Eigenvalues --- 0.01549 0.02201 0.02726 0.03513 0.05244 Eigenvalues --- 0.06016 0.06601 0.06727 0.07531 0.10205 Eigenvalues --- 0.10450 0.11169 0.13347 0.15077 0.18298 Eigenvalues --- 0.18680 0.20120 0.23065 0.23980 0.31244 Eigenvalues --- 0.34436 0.34571 0.35094 0.35696 0.38012 Eigenvalues --- 0.38672 0.38727 0.39404 0.44236 0.47020 Eigenvalues --- 0.55414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.28267306D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91963 0.10633 -0.02971 0.01151 -0.00776 Iteration 1 RMS(Cart)= 0.00108431 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 0.00000 -0.00001 0.00001 0.00000 2.58799 R2 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 R3 2.62580 0.00000 0.00000 0.00001 0.00001 2.62581 R4 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 R5 2.64561 0.00000 -0.00001 0.00000 -0.00001 2.64560 R6 2.03104 0.00000 0.00000 0.00000 0.00000 2.03105 R7 2.22541 0.00000 0.00002 0.00002 0.00004 2.22545 R8 3.24913 0.00000 -0.00003 -0.00003 -0.00005 3.24908 R9 2.51724 0.00000 0.00000 0.00000 0.00000 2.51724 R10 2.57122 0.00001 0.00003 0.00000 0.00003 2.57125 R11 2.79116 0.00001 0.00004 -0.00002 0.00001 2.79118 R12 2.06404 -0.00002 -0.00002 0.00000 -0.00002 2.06402 R13 2.06171 0.00002 0.00002 0.00001 0.00004 2.06175 R14 2.06403 0.00000 -0.00001 0.00000 -0.00002 2.06402 A1 2.27618 0.00001 0.00001 0.00001 0.00002 2.27620 A2 1.87896 -0.00001 -0.00002 0.00000 -0.00002 1.87894 A3 2.12804 0.00000 0.00001 -0.00001 0.00000 2.12804 A4 2.29212 0.00000 0.00001 0.00000 0.00002 2.29213 A5 1.86035 0.00001 0.00003 -0.00001 0.00002 1.86037 A6 2.13072 -0.00001 -0.00004 0.00000 -0.00004 2.13068 A7 2.25133 0.00000 -0.00002 0.00001 -0.00002 2.25132 A8 1.89880 0.00001 0.00002 0.00000 0.00002 1.89882 A9 2.13305 -0.00001 0.00000 -0.00001 -0.00001 2.13304 A10 1.88613 0.00000 -0.00001 0.00001 0.00000 1.88613 A11 2.19722 0.00003 0.00008 0.00005 0.00013 2.19734 A12 2.19984 -0.00003 -0.00006 -0.00006 -0.00013 2.19972 A13 2.18919 0.00000 -0.00002 0.00000 -0.00001 2.18917 A14 2.19346 0.00001 0.00003 0.00001 0.00003 2.19349 A15 1.90054 -0.00001 -0.00001 -0.00001 -0.00002 1.90052 A16 1.91651 -0.00004 -0.00010 -0.00002 -0.00012 1.91639 A17 1.89565 0.00006 0.00025 0.00002 0.00027 1.89593 A18 1.91653 -0.00001 -0.00010 -0.00003 -0.00013 1.91640 A19 1.90801 -0.00001 0.00005 -0.00002 0.00003 1.90804 A20 1.91896 0.00000 -0.00012 0.00001 -0.00011 1.91885 A21 1.90796 0.00000 0.00003 0.00004 0.00007 1.90803 A22 3.01570 0.00000 0.00003 -0.00001 0.00002 3.01573 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00007 0.00000 -0.00004 -0.00002 -0.00006 0.00000 D2 -3.14146 0.00000 -0.00013 0.00001 -0.00012 -3.14158 D3 3.14156 0.00000 0.00004 -0.00002 0.00002 3.14158 D4 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 D5 -3.14147 0.00000 -0.00011 0.00001 -0.00010 -3.14157 D6 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D7 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00001 D8 3.14151 0.00000 0.00007 0.00001 0.00007 3.14158 D9 -0.00006 0.00000 0.00008 -0.00003 0.00006 -0.00001 D10 -3.14100 -0.00001 -0.00049 -0.00001 -0.00051 -3.14150 D11 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D12 0.00066 -0.00001 -0.00057 0.00001 -0.00056 0.00010 D13 -3.14154 0.00000 -0.00004 -0.00001 -0.00004 -3.14159 D14 -0.00005 0.00000 0.00006 -0.00002 0.00004 -0.00001 D15 -0.00006 0.00000 0.00006 -0.00001 0.00005 -0.00001 D16 3.14144 0.00000 0.00016 -0.00002 0.00013 3.14157 D17 3.14156 0.00000 0.00001 0.00002 0.00002 3.14159 D18 0.00007 0.00000 -0.00009 0.00003 -0.00006 0.00001 D19 -0.00069 0.00001 0.00059 0.00000 0.00059 -0.00010 D20 3.14100 0.00001 0.00049 0.00002 0.00050 3.14151 D21 1.05233 0.00000 0.00291 -0.00001 0.00291 1.05524 D22 3.13794 0.00000 0.00307 -0.00003 0.00304 3.14098 D23 -1.05967 0.00003 0.00319 0.00002 0.00321 -1.05646 D24 -2.08849 -0.00001 0.00224 0.00001 0.00225 -2.08624 D25 -0.00287 -0.00001 0.00239 -0.00002 0.00238 -0.00050 D26 2.08269 0.00002 0.00252 0.00003 0.00255 2.08524 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004614 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-6.275303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349090 1.484699 0.160071 2 6 0 1.681223 1.168267 0.188961 3 1 0 0.241745 -1.736978 -0.268898 4 1 0 -1.523978 0.145730 -0.114950 5 1 0 -0.143349 2.433899 0.258726 6 1 0 2.553762 1.782255 0.315779 7 7 0 -0.360118 0.305401 -0.032390 8 7 0 1.766808 -0.217775 0.011374 9 6 0 0.503243 -0.705251 -0.119506 10 6 0 3.012339 -1.010745 -0.026822 11 1 0 3.548461 -0.903369 0.918699 12 1 0 2.753150 -2.059738 -0.177751 13 1 0 3.641726 -0.671575 -0.852535 14 17 0 -3.178786 -0.297527 -0.260745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369504 0.000000 3 H 3.251882 3.274474 0.000000 4 H 2.318806 3.378055 2.585743 0.000000 5 H 1.073876 2.221656 4.221718 2.698423 0.000000 6 H 2.230103 1.074424 4.251149 4.414941 2.775302 7 N 1.389519 2.227242 2.142308 1.177659 2.159223 8 N 2.220462 1.399991 2.170794 3.313211 3.277386 9 C 2.213099 2.234471 1.074783 2.198594 3.227291 10 C 3.654458 2.562523 2.874405 4.682240 4.680329 11 H 4.063787 2.882842 3.611047 5.281920 5.020198 12 H 4.296122 3.421041 2.533700 4.812677 5.364046 13 H 4.064030 2.883281 3.610483 5.281716 5.020524 14 Cl 3.974836 5.096123 3.711080 1.719337 4.116360 6 7 8 9 10 6 H 0.000000 7 N 3.285272 0.000000 8 N 2.170732 2.190763 0.000000 9 C 3.252965 1.332066 1.360647 0.000000 10 C 2.851055 3.620185 1.477027 2.529324 0.000000 11 H 2.926691 4.200320 2.113662 3.223426 1.092231 12 H 3.878690 3.912473 2.097968 2.626805 1.091030 13 H 2.927440 4.200224 2.113668 3.223126 1.092230 14 Cl 6.125355 2.891462 4.953717 3.707226 6.236459 11 12 13 14 11 H 0.000000 12 H 1.780986 0.000000 13 H 1.788770 1.780983 0.000000 14 Cl 6.856675 6.188710 6.856348 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 0.355572 1.495128 0.000015 2 6 0 1.687754 1.177586 -0.000012 3 1 0 0.229626 -1.754315 -0.000039 4 1 0 -1.527783 0.142415 0.000006 5 1 0 -0.132119 2.451876 0.000029 6 1 0 2.565028 1.797891 -0.000023 7 7 0 -0.361381 0.304859 0.000006 8 7 0 1.765521 -0.220243 -0.000042 9 6 0 0.497399 -0.713422 -0.000022 10 6 0 3.008256 -1.018502 0.000029 11 1 0 3.593318 -0.792203 0.894154 12 1 0 2.742729 -2.076727 0.000616 13 1 0 3.592863 -0.793087 -0.894616 14 17 0 -3.187443 -0.306641 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8223788 0.8554694 0.7494458 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.5071820354 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= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000006 -0.000002 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) = -722.687897664 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000000636 0.000002364 -0.000001733 2 6 -0.000002491 -0.000000248 -0.000001765 3 1 -0.000001021 -0.000000224 0.000000750 4 1 -0.000000527 0.000000094 0.000000464 5 1 0.000000304 -0.000000059 0.000000556 6 1 0.000000109 -0.000001126 0.000000472 7 7 0.000002213 0.000001571 -0.000000766 8 7 0.000004433 0.000009248 0.000010362 9 6 -0.000000264 -0.000003634 -0.000001837 10 6 -0.000003396 -0.000008763 -0.000006840 11 1 -0.000003093 0.000002120 -0.000002528 12 1 0.000003906 -0.000004398 0.000000483 13 1 0.000000341 0.000002434 0.000002348 14 17 0.000000122 0.000000622 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010362 RMS 0.000003316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009785 RMS 0.000001968 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.46D-08 DEPred=-6.28D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.82D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 0 Eigenvalues --- 0.00039 0.00652 0.00815 0.00858 0.01294 Eigenvalues --- 0.01549 0.02201 0.02727 0.03513 0.05238 Eigenvalues --- 0.06016 0.06571 0.06653 0.07531 0.10203 Eigenvalues --- 0.10450 0.11168 0.13341 0.15095 0.18298 Eigenvalues --- 0.18649 0.19712 0.23011 0.23990 0.31254 Eigenvalues --- 0.34428 0.34529 0.35035 0.35697 0.38012 Eigenvalues --- 0.38672 0.38726 0.39404 0.44265 0.46999 Eigenvalues --- 0.55408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.19383016D-09. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.18322 -0.18512 0.00190 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00022415 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R2 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 R3 2.62581 0.00000 0.00000 0.00000 0.00000 2.62581 R4 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 R5 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R6 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 R7 2.22545 0.00000 0.00001 0.00000 0.00000 2.22546 R8 3.24908 0.00000 -0.00001 0.00000 -0.00001 3.24907 R9 2.51724 0.00000 0.00000 0.00000 0.00000 2.51724 R10 2.57125 0.00000 0.00001 0.00000 0.00001 2.57125 R11 2.79118 0.00000 0.00000 0.00001 0.00001 2.79119 R12 2.06402 0.00000 0.00000 0.00000 0.00000 2.06401 R13 2.06175 0.00000 0.00001 0.00000 0.00000 2.06175 R14 2.06402 0.00000 0.00000 0.00000 0.00000 2.06401 A1 2.27620 0.00000 0.00000 0.00000 0.00000 2.27620 A2 1.87894 0.00000 0.00000 0.00000 0.00000 1.87894 A3 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A4 2.29213 0.00000 0.00000 0.00000 0.00000 2.29214 A5 1.86037 0.00000 0.00000 0.00000 0.00000 1.86037 A6 2.13068 0.00000 -0.00001 0.00000 -0.00001 2.13068 A7 2.25132 0.00000 0.00000 0.00000 -0.00001 2.25131 A8 1.89882 0.00000 0.00000 0.00000 0.00001 1.89883 A9 2.13304 0.00000 0.00000 0.00000 0.00000 2.13305 A10 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A11 2.19734 0.00000 0.00002 -0.00001 0.00001 2.19736 A12 2.19972 0.00000 -0.00002 0.00001 -0.00001 2.19971 A13 2.18917 0.00000 0.00000 0.00000 0.00000 2.18917 A14 2.19349 0.00000 0.00001 0.00000 0.00001 2.19350 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.91639 -0.00001 -0.00002 0.00000 -0.00002 1.91637 A17 1.89593 0.00001 0.00005 0.00000 0.00006 1.89598 A18 1.91640 0.00000 -0.00003 0.00000 -0.00003 1.91637 A19 1.90804 0.00000 0.00001 0.00000 0.00001 1.90805 A20 1.91885 0.00000 -0.00002 0.00000 -0.00003 1.91882 A21 1.90803 0.00000 0.00001 0.00000 0.00001 1.90805 A22 3.01573 0.00000 0.00000 0.00001 0.00001 3.01574 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 D2 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D5 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D9 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D10 -3.14150 0.00000 -0.00009 0.00000 -0.00009 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00010 0.00000 -0.00010 0.00000 -0.00010 0.00000 D13 -3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D14 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D15 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D16 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 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 -0.00010 0.00000 0.00010 0.00000 0.00010 0.00000 D20 3.14151 0.00000 0.00009 0.00000 0.00009 -3.14159 D21 1.05524 0.00000 0.00059 0.00000 0.00059 1.05583 D22 3.14098 0.00000 0.00062 0.00000 0.00062 -3.14159 D23 -1.05646 0.00000 0.00065 0.00000 0.00065 -1.05581 D24 -2.08624 0.00000 0.00048 0.00000 0.00047 -2.08577 D25 -0.00050 0.00000 0.00050 0.00000 0.00051 0.00001 D26 2.08524 0.00000 0.00054 0.00000 0.00054 2.08578 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.707271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3695 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3895 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0744 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4 -DE/DX = 0.0 ! ! R6 R(3,9) 1.0748 -DE/DX = 0.0 ! ! R7 R(4,7) 1.1777 -DE/DX = 0.0 ! ! R8 R(4,14) 1.7193 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3321 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3606 -DE/DX = 0.0 ! ! R11 R(8,10) 1.477 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(10,12) 1.091 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.4167 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.6555 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.9278 -DE/DX = 0.0 ! ! A4 A(1,2,6) 131.3296 -DE/DX = 0.0 ! ! A5 A(1,2,8) 106.5913 -DE/DX = 0.0 ! ! A6 A(6,2,8) 122.0792 -DE/DX = 0.0 ! ! A7 A(1,7,4) 128.991 -DE/DX = 0.0 ! ! A8 A(1,7,9) 108.7945 -DE/DX = 0.0 ! ! A9 A(4,7,9) 122.2145 -DE/DX = 0.0 ! ! A10 A(2,8,9) 108.067 -DE/DX = 0.0 ! ! A11 A(2,8,10) 125.8985 -DE/DX = 0.0 ! ! A12 A(9,8,10) 126.0344 -DE/DX = 0.0 ! ! A13 A(3,9,7) 125.4303 -DE/DX = 0.0 ! ! A14 A(3,9,8) 125.678 -DE/DX = 0.0 ! ! A15 A(7,9,8) 108.8917 -DE/DX = 0.0 ! ! A16 A(8,10,11) 109.801 -DE/DX = 0.0 ! ! A17 A(8,10,12) 108.6285 -DE/DX = 0.0 ! ! A18 A(8,10,13) 109.8015 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.3224 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.9419 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.3221 -DE/DX = 0.0 ! ! A22 L(7,4,14,3,-1) 172.7885 -DE/DX = 0.0 ! ! A23 L(7,4,14,3,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0009 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 179.9995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) 180.001 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0002 -DE/DX = 0.0 ! ! D7 D(5,1,7,4) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) -180.0005 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) -0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 180.0051 -DE/DX = 0.0 ! ! D11 D(6,2,8,9) -179.9998 -DE/DX = 0.0 ! ! D12 D(6,2,8,10) 0.0057 -DE/DX = 0.0 ! ! D13 D(1,7,9,3) 180.0002 -DE/DX = 0.0 ! ! D14 D(1,7,9,8) -0.0004 -DE/DX = 0.0 ! ! D15 D(4,7,9,3) -0.0005 -DE/DX = 0.0 ! ! D16 D(4,7,9,8) -180.0012 -DE/DX = 0.0 ! ! D17 D(2,8,9,3) -180.0002 -DE/DX = 0.0 ! ! D18 D(2,8,9,7) 0.0005 -DE/DX = 0.0 ! ! D19 D(10,8,9,3) -0.0057 -DE/DX = 0.0 ! ! D20 D(10,8,9,7) -180.005 -DE/DX = 0.0 ! ! D21 D(2,8,10,11) 60.4608 -DE/DX = 0.0 ! ! D22 D(2,8,10,12) -180.0351 -DE/DX = 0.0 ! ! D23 D(2,8,10,13) -60.531 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) -119.5328 -DE/DX = 0.0 ! ! D25 D(9,8,10,12) -0.0286 -DE/DX = 0.0 ! ! D26 D(9,8,10,13) 119.4755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349090 1.484699 0.160071 2 6 0 1.681223 1.168267 0.188961 3 1 0 0.241745 -1.736978 -0.268898 4 1 0 -1.523978 0.145730 -0.114950 5 1 0 -0.143349 2.433899 0.258726 6 1 0 2.553762 1.782255 0.315779 7 7 0 -0.360118 0.305401 -0.032390 8 7 0 1.766808 -0.217775 0.011374 9 6 0 0.503243 -0.705251 -0.119506 10 6 0 3.012339 -1.010745 -0.026822 11 1 0 3.548461 -0.903369 0.918699 12 1 0 2.753150 -2.059738 -0.177751 13 1 0 3.641726 -0.671575 -0.852535 14 17 0 -3.178786 -0.297527 -0.260745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369504 0.000000 3 H 3.251882 3.274474 0.000000 4 H 2.318806 3.378055 2.585743 0.000000 5 H 1.073876 2.221656 4.221718 2.698423 0.000000 6 H 2.230103 1.074424 4.251149 4.414941 2.775302 7 N 1.389519 2.227242 2.142308 1.177659 2.159223 8 N 2.220462 1.399991 2.170794 3.313211 3.277386 9 C 2.213099 2.234471 1.074783 2.198594 3.227291 10 C 3.654458 2.562523 2.874405 4.682240 4.680329 11 H 4.063787 2.882842 3.611047 5.281920 5.020198 12 H 4.296122 3.421041 2.533700 4.812677 5.364046 13 H 4.064030 2.883281 3.610483 5.281716 5.020524 14 Cl 3.974836 5.096123 3.711080 1.719337 4.116360 6 7 8 9 10 6 H 0.000000 7 N 3.285272 0.000000 8 N 2.170732 2.190763 0.000000 9 C 3.252965 1.332066 1.360647 0.000000 10 C 2.851055 3.620185 1.477027 2.529324 0.000000 11 H 2.926691 4.200320 2.113662 3.223426 1.092231 12 H 3.878690 3.912473 2.097968 2.626805 1.091030 13 H 2.927440 4.200224 2.113668 3.223126 1.092230 14 Cl 6.125355 2.891462 4.953717 3.707226 6.236459 11 12 13 14 11 H 0.000000 12 H 1.780986 0.000000 13 H 1.788770 1.780983 0.000000 14 Cl 6.856675 6.188710 6.856348 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 0.355572 1.495128 0.000015 2 6 0 1.687754 1.177586 -0.000012 3 1 0 0.229626 -1.754315 -0.000039 4 1 0 -1.527783 0.142415 0.000006 5 1 0 -0.132119 2.451876 0.000029 6 1 0 2.565028 1.797891 -0.000023 7 7 0 -0.361381 0.304859 0.000006 8 7 0 1.765521 -0.220243 -0.000042 9 6 0 0.497399 -0.713422 -0.000022 10 6 0 3.008256 -1.018502 0.000029 11 1 0 3.593318 -0.792203 0.894154 12 1 0 2.742729 -2.076727 0.000616 13 1 0 3.592863 -0.793087 -0.894616 14 17 0 -3.187443 -0.306641 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8223788 0.8554694 0.7494458 ********************************************************************** 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 -- -100.65856 -14.39020 -14.33818 -10.25638 -10.22673 Alpha occ. eigenvalues -- -10.21727 -10.20925 -9.22623 -6.99560 -6.99123 Alpha occ. eigenvalues -- -6.99106 -1.09984 -0.96545 -0.82452 -0.78509 Alpha occ. eigenvalues -- -0.67988 -0.66116 -0.64737 -0.60781 -0.53264 Alpha occ. eigenvalues -- -0.51443 -0.50628 -0.49426 -0.48384 -0.46314 Alpha occ. eigenvalues -- -0.45466 -0.34294 -0.29818 -0.21342 -0.18899 Alpha occ. eigenvalues -- -0.18749 Alpha virt. eigenvalues -- -0.03570 -0.00051 0.06699 0.09081 0.09378 Alpha virt. eigenvalues -- 0.11246 0.12953 0.13513 0.14782 0.18128 Alpha virt. eigenvalues -- 0.20784 0.23117 0.32872 0.35072 0.41486 Alpha virt. eigenvalues -- 0.57009 0.59405 0.60638 0.63806 0.64424 Alpha virt. eigenvalues -- 0.67785 0.68796 0.69273 0.71393 0.72333 Alpha virt. eigenvalues -- 0.75979 0.76971 0.79523 0.79606 0.82770 Alpha virt. eigenvalues -- 0.91006 0.93679 0.96002 0.97402 1.03822 Alpha virt. eigenvalues -- 1.04389 1.11653 1.12821 1.16950 1.18436 Alpha virt. eigenvalues -- 1.28104 1.33960 1.48679 1.64816 1.66181 Alpha virt. eigenvalues -- 1.67841 1.75294 1.91979 2.65064 2.70200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928486 0.545026 0.002907 -0.004092 0.384997 -0.023315 2 C 0.545026 5.011559 0.001832 0.001007 -0.033021 0.376448 3 H 0.002907 0.001832 0.388893 0.000390 -0.000025 -0.000024 4 H -0.004092 0.001007 0.000390 0.406131 0.000018 0.000007 5 H 0.384997 -0.033021 -0.000025 0.000018 0.412452 -0.000831 6 H -0.023315 0.376448 -0.000024 0.000007 -0.000831 0.430269 7 N 0.304268 -0.054902 -0.027264 0.086649 -0.028141 0.003024 8 N -0.048824 0.270635 -0.032078 0.000897 0.002393 -0.032179 9 C -0.148376 -0.129673 0.369438 -0.015499 0.003340 0.002962 10 C 0.002369 -0.032752 0.000398 0.000011 -0.000035 0.000822 11 H 0.000135 -0.001293 -0.000021 0.000000 0.000000 0.000224 12 H -0.000137 0.002184 0.001595 0.000000 0.000001 -0.000002 13 H 0.000135 -0.001291 -0.000021 0.000000 0.000000 0.000223 14 Cl 0.000575 -0.000092 0.001942 0.204773 0.000513 0.000001 7 8 9 10 11 12 1 C 0.304268 -0.048824 -0.148376 0.002369 0.000135 -0.000137 2 C -0.054902 0.270635 -0.129673 -0.032752 -0.001293 0.002184 3 H -0.027264 -0.032078 0.369438 0.000398 -0.000021 0.001595 4 H 0.086649 0.000897 -0.015499 0.000011 0.000000 0.000000 5 H -0.028141 0.002393 0.003340 -0.000035 0.000000 0.000001 6 H 0.003024 -0.032179 0.002962 0.000822 0.000224 -0.000002 7 N 7.165533 -0.089258 0.383342 0.002583 -0.000054 0.000055 8 N -0.089258 7.145669 0.325129 0.220352 -0.032819 -0.026241 9 C 0.383342 0.325129 4.807674 -0.035712 0.000648 -0.001861 10 C 0.002583 0.220352 -0.035712 5.137543 0.363554 0.368543 11 H -0.000054 -0.032819 0.000648 0.363554 0.475617 -0.023545 12 H 0.000055 -0.026241 -0.001861 0.368543 -0.023545 0.461698 13 H -0.000054 -0.032829 0.000645 0.363549 -0.029914 -0.023552 14 Cl -0.083225 -0.000040 0.000679 0.000002 0.000000 0.000000 13 14 1 C 0.000135 0.000575 2 C -0.001291 -0.000092 3 H -0.000021 0.001942 4 H 0.000000 0.204773 5 H 0.000000 0.000513 6 H 0.000223 0.000001 7 N -0.000054 -0.083225 8 N -0.032829 -0.000040 9 C 0.000645 0.000679 10 C 0.363549 0.000002 11 H -0.029914 0.000000 12 H -0.023552 0.000000 13 H 0.475631 0.000000 14 Cl 0.000000 17.536383 Mulliken charges: 1 1 C 0.055845 2 C 0.044334 3 H 0.292036 4 H 0.319706 5 H 0.258340 6 H 0.242370 7 N -0.662558 8 N -0.670807 9 C 0.437264 10 C -0.391226 11 H 0.247467 12 H 0.241263 13 H 0.247477 14 Cl -0.661512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314185 2 C 0.286704 7 N -0.342852 8 N -0.670807 9 C 0.729301 10 C 0.344981 14 Cl -0.661512 Electronic spatial extent (au): = 1420.9826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.6712 Y= 0.4093 Z= 0.0001 Tot= 13.6773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6872 YY= -40.7441 ZZ= -51.9794 XY= -5.8744 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2169 YY= 12.7261 ZZ= 1.4908 XY= -5.8744 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 157.7035 YYY= 3.1727 ZZZ= -0.0011 XYY= 12.8627 XXY= 4.4461 XXZ= 0.0013 XZZ= 3.5740 YZZ= -2.0880 YYZ= 0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1740.9468 YYYY= -237.3889 ZZZZ= -57.6549 XXXY= -51.1670 XXXZ= 0.0073 YYYX= -11.9553 YYYZ= -0.0033 ZZZX= -0.0037 ZZZY= 0.0016 XXYY= -286.0314 XXZZ= -268.1370 YYZZ= -62.3692 XXYZ= 0.0025 YYXZ= 0.0018 ZZXY= -4.8337 N-N= 3.315071820354D+02 E-N=-2.366170112150D+03 KE= 7.189110914536D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-05-S|FOpt|RB3LYP|3-21G|C4H7Cl1N2|WOLFEKATE|15-May-2026 |0||# opt=readfc freq b3lyp/3-21g geom=connectivity||KATW_RINGA_OPTFRE Q||0,1|C,0.3490902046,1.4846992559,0.1600713344|C,1.6812230746,1.16826 7498,0.1889608011|H,0.2417453454,-1.7369775545,-0.2688984686|H,-1.5239 781804,0.1457304907,-0.1149499211|H,-0.1433486545,2.4338994399,0.25872 6051|H,2.5537615201,1.7822549455,0.3157788244|N,-0.360118102,0.3054007 304,-0.032390225|N,1.7668080677,-0.2177746575,0.0113743001|C,0.5032432 171,-0.7052510453,-0.1195058024|C,3.0123389082,-1.0107448717,-0.026822 2468|H,3.5484612326,-0.9033693302,0.9186993591|H,2.7531497347,-2.05973 81435,-0.1777509546|H,3.6417263836,-0.671574863,-0.8525350657|Cl,-3.17 87857517,-0.2975268949,-0.260744986||Version=EM64W-G16RevC.01|State=1- A|HF=-722.6878977|RMSD=2.496e-009|RMSF=3.316e-006|Dipole=5.3702662,0.1 532484,0.3043183|Quadrupole=-10.4878061,9.3305491,1.157257,-4.3574007, -1.1857679,0.8495845|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 14:53:11 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.chk" ------------------ KATW_RINGA_OPTFREQ ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3490902046,1.4846992559,0.1600713344 C,0,1.6812230746,1.168267498,0.1889608011 H,0,0.2417453454,-1.7369775545,-0.2688984686 H,0,-1.5239781804,0.1457304907,-0.1149499211 H,0,-0.1433486545,2.4338994399,0.258726051 H,0,2.5537615201,1.7822549455,0.3157788244 N,0,-0.360118102,0.3054007304,-0.032390225 N,0,1.7668080677,-0.2177746575,0.0113743001 C,0,0.5032432171,-0.7052510453,-0.1195058024 C,0,3.0123389082,-1.0107448717,-0.0268222468 H,0,3.5484612326,-0.9033693302,0.9186993591 H,0,2.7531497347,-2.0597381435,-0.1777509546 H,0,3.6417263836,-0.671574863,-0.8525350657 Cl,0,-3.1787857517,-0.2975268949,-0.260744986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3695 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3895 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0744 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.0748 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.1777 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.7193 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3321 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3606 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.477 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.091 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 130.4167 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.6555 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 121.9278 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 131.3296 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 106.5913 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 122.0792 calculate D2E/DX2 analytically ! ! A7 A(1,7,4) 128.991 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 108.7945 calculate D2E/DX2 analytically ! ! A9 A(4,7,9) 122.2145 calculate D2E/DX2 analytically ! ! A10 A(2,8,9) 108.067 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 125.8985 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 126.0344 calculate D2E/DX2 analytically ! ! A13 A(3,9,7) 125.4303 calculate D2E/DX2 analytically ! ! A14 A(3,9,8) 125.678 calculate D2E/DX2 analytically ! ! A15 A(7,9,8) 108.8917 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 109.801 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 108.6285 calculate D2E/DX2 analytically ! ! A18 A(8,10,13) 109.8015 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 109.3224 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 109.9419 calculate D2E/DX2 analytically ! ! A21 A(12,10,13) 109.3221 calculate D2E/DX2 analytically ! ! A22 L(7,4,14,3,-1) 172.7885 calculate D2E/DX2 analytically ! ! A23 L(7,4,14,3,-2) 179.9999 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,6) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.9991 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 179.9995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,4) -179.999 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 0.0002 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,4) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) 179.9995 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,9) -0.0004 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) -179.9949 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,9) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(6,2,8,10) 0.0057 calculate D2E/DX2 analytically ! ! D13 D(1,7,9,3) -179.9998 calculate D2E/DX2 analytically ! ! D14 D(1,7,9,8) -0.0004 calculate D2E/DX2 analytically ! ! D15 D(4,7,9,3) -0.0005 calculate D2E/DX2 analytically ! ! D16 D(4,7,9,8) 179.9988 calculate D2E/DX2 analytically ! ! D17 D(2,8,9,3) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(2,8,9,7) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(10,8,9,3) -0.0057 calculate D2E/DX2 analytically ! ! D20 D(10,8,9,7) 179.995 calculate D2E/DX2 analytically ! ! D21 D(2,8,10,11) 60.4608 calculate D2E/DX2 analytically ! ! D22 D(2,8,10,12) 179.9649 calculate D2E/DX2 analytically ! ! D23 D(2,8,10,13) -60.531 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,11) -119.5328 calculate D2E/DX2 analytically ! ! D25 D(9,8,10,12) -0.0286 calculate D2E/DX2 analytically ! ! D26 D(9,8,10,13) 119.4755 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349090 1.484699 0.160071 2 6 0 1.681223 1.168267 0.188961 3 1 0 0.241745 -1.736978 -0.268898 4 1 0 -1.523978 0.145730 -0.114950 5 1 0 -0.143349 2.433899 0.258726 6 1 0 2.553762 1.782255 0.315779 7 7 0 -0.360118 0.305401 -0.032390 8 7 0 1.766808 -0.217775 0.011374 9 6 0 0.503243 -0.705251 -0.119506 10 6 0 3.012339 -1.010745 -0.026822 11 1 0 3.548461 -0.903369 0.918699 12 1 0 2.753150 -2.059738 -0.177751 13 1 0 3.641726 -0.671575 -0.852535 14 17 0 -3.178786 -0.297527 -0.260745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369504 0.000000 3 H 3.251882 3.274474 0.000000 4 H 2.318806 3.378055 2.585743 0.000000 5 H 1.073876 2.221656 4.221718 2.698423 0.000000 6 H 2.230103 1.074424 4.251149 4.414941 2.775302 7 N 1.389519 2.227242 2.142308 1.177659 2.159223 8 N 2.220462 1.399991 2.170794 3.313211 3.277386 9 C 2.213099 2.234471 1.074783 2.198594 3.227291 10 C 3.654458 2.562523 2.874405 4.682240 4.680329 11 H 4.063787 2.882842 3.611047 5.281920 5.020198 12 H 4.296122 3.421041 2.533700 4.812677 5.364046 13 H 4.064030 2.883281 3.610483 5.281716 5.020524 14 Cl 3.974836 5.096123 3.711080 1.719337 4.116360 6 7 8 9 10 6 H 0.000000 7 N 3.285272 0.000000 8 N 2.170732 2.190763 0.000000 9 C 3.252965 1.332066 1.360647 0.000000 10 C 2.851055 3.620185 1.477027 2.529324 0.000000 11 H 2.926691 4.200320 2.113662 3.223426 1.092231 12 H 3.878690 3.912473 2.097968 2.626805 1.091030 13 H 2.927440 4.200224 2.113668 3.223126 1.092230 14 Cl 6.125355 2.891462 4.953717 3.707226 6.236459 11 12 13 14 11 H 0.000000 12 H 1.780986 0.000000 13 H 1.788770 1.780983 0.000000 14 Cl 6.856675 6.188710 6.856348 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 0.355572 1.495128 0.000015 2 6 0 1.687754 1.177586 -0.000012 3 1 0 0.229626 -1.754315 -0.000039 4 1 0 -1.527783 0.142415 0.000006 5 1 0 -0.132119 2.451876 0.000029 6 1 0 2.565028 1.797891 -0.000023 7 7 0 -0.361381 0.304859 0.000006 8 7 0 1.765521 -0.220243 -0.000042 9 6 0 0.497399 -0.713422 -0.000022 10 6 0 3.008256 -1.018502 0.000029 11 1 0 3.593318 -0.792203 0.894154 12 1 0 2.742729 -2.076727 0.000616 13 1 0 3.592863 -0.793087 -0.894616 14 17 0 -3.187443 -0.306641 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8223788 0.8554694 0.7494458 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 331.5071820354 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= 5.66D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\KATW_RINGA_OPTFREQ2.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) = -722.687897664 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 81 NOA= 31 NOB= 31 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6434526. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.44D-15 2.22D-09 XBig12= 7.33D+01 3.52D+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= 1.43D+01 1.00D+00. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 4.24D-02 4.37D-02. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 5.62D-05 1.58D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 4.75D-08 3.53D-05. 18 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 2.94D-11 9.44D-07. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 1.22D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 55.98 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 -- -100.65856 -14.39020 -14.33818 -10.25638 -10.22673 Alpha occ. eigenvalues -- -10.21727 -10.20925 -9.22623 -6.99560 -6.99123 Alpha occ. eigenvalues -- -6.99106 -1.09984 -0.96545 -0.82452 -0.78509 Alpha occ. eigenvalues -- -0.67988 -0.66116 -0.64737 -0.60781 -0.53264 Alpha occ. eigenvalues -- -0.51443 -0.50628 -0.49426 -0.48384 -0.46314 Alpha occ. eigenvalues -- -0.45466 -0.34294 -0.29818 -0.21342 -0.18899 Alpha occ. eigenvalues -- -0.18749 Alpha virt. eigenvalues -- -0.03570 -0.00051 0.06699 0.09081 0.09378 Alpha virt. eigenvalues -- 0.11246 0.12953 0.13513 0.14782 0.18128 Alpha virt. eigenvalues -- 0.20784 0.23117 0.32872 0.35072 0.41486 Alpha virt. eigenvalues -- 0.57009 0.59405 0.60638 0.63806 0.64424 Alpha virt. eigenvalues -- 0.67785 0.68796 0.69273 0.71393 0.72333 Alpha virt. eigenvalues -- 0.75979 0.76971 0.79523 0.79606 0.82770 Alpha virt. eigenvalues -- 0.91006 0.93679 0.96002 0.97402 1.03822 Alpha virt. eigenvalues -- 1.04389 1.11653 1.12821 1.16950 1.18436 Alpha virt. eigenvalues -- 1.28104 1.33960 1.48679 1.64816 1.66181 Alpha virt. eigenvalues -- 1.67841 1.75294 1.91979 2.65064 2.70200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928486 0.545026 0.002907 -0.004092 0.384997 -0.023315 2 C 0.545026 5.011559 0.001832 0.001007 -0.033021 0.376448 3 H 0.002907 0.001832 0.388893 0.000390 -0.000025 -0.000024 4 H -0.004092 0.001007 0.000390 0.406131 0.000018 0.000007 5 H 0.384997 -0.033021 -0.000025 0.000018 0.412452 -0.000831 6 H -0.023315 0.376448 -0.000024 0.000007 -0.000831 0.430269 7 N 0.304268 -0.054902 -0.027264 0.086649 -0.028141 0.003024 8 N -0.048824 0.270635 -0.032078 0.000897 0.002393 -0.032179 9 C -0.148376 -0.129673 0.369438 -0.015499 0.003340 0.002962 10 C 0.002369 -0.032752 0.000398 0.000011 -0.000035 0.000822 11 H 0.000135 -0.001293 -0.000021 0.000000 0.000000 0.000224 12 H -0.000137 0.002184 0.001595 0.000000 0.000001 -0.000002 13 H 0.000135 -0.001291 -0.000021 0.000000 0.000000 0.000223 14 Cl 0.000575 -0.000092 0.001942 0.204773 0.000513 0.000001 7 8 9 10 11 12 1 C 0.304268 -0.048824 -0.148376 0.002369 0.000135 -0.000137 2 C -0.054902 0.270635 -0.129673 -0.032752 -0.001293 0.002184 3 H -0.027264 -0.032078 0.369438 0.000398 -0.000021 0.001595 4 H 0.086649 0.000897 -0.015499 0.000011 0.000000 0.000000 5 H -0.028141 0.002393 0.003340 -0.000035 0.000000 0.000001 6 H 0.003024 -0.032179 0.002962 0.000822 0.000224 -0.000002 7 N 7.165533 -0.089258 0.383342 0.002583 -0.000054 0.000055 8 N -0.089258 7.145669 0.325129 0.220352 -0.032819 -0.026241 9 C 0.383342 0.325129 4.807674 -0.035712 0.000648 -0.001861 10 C 0.002583 0.220352 -0.035712 5.137543 0.363554 0.368543 11 H -0.000054 -0.032819 0.000648 0.363554 0.475617 -0.023545 12 H 0.000055 -0.026241 -0.001861 0.368543 -0.023545 0.461698 13 H -0.000054 -0.032829 0.000645 0.363549 -0.029914 -0.023552 14 Cl -0.083225 -0.000040 0.000679 0.000002 0.000000 0.000000 13 14 1 C 0.000135 0.000575 2 C -0.001291 -0.000092 3 H -0.000021 0.001942 4 H 0.000000 0.204773 5 H 0.000000 0.000513 6 H 0.000223 0.000001 7 N -0.000054 -0.083225 8 N -0.032829 -0.000040 9 C 0.000645 0.000679 10 C 0.363549 0.000002 11 H -0.029914 0.000000 12 H -0.023552 0.000000 13 H 0.475631 0.000000 14 Cl 0.000000 17.536383 Mulliken charges: 1 1 C 0.055845 2 C 0.044334 3 H 0.292036 4 H 0.319706 5 H 0.258340 6 H 0.242370 7 N -0.662558 8 N -0.670806 9 C 0.437264 10 C -0.391226 11 H 0.247467 12 H 0.241263 13 H 0.247477 14 Cl -0.661512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314185 2 C 0.286704 7 N -0.342852 8 N -0.670806 9 C 0.729300 10 C 0.344981 14 Cl -0.661512 APT charges: 1 1 C 0.020015 2 C -0.001473 3 H 0.144063 4 H 0.938422 5 H 0.128924 6 H 0.107479 7 N -0.693228 8 N -0.362443 9 C 0.243122 10 C 0.299520 11 H 0.015951 12 H 0.048640 13 H 0.015908 14 Cl -0.904899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.148939 2 C 0.106006 7 N 0.245194 8 N -0.362443 9 C 0.387185 10 C 0.380019 14 Cl -0.904899 Electronic spatial extent (au): = 1420.9826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.6712 Y= 0.4093 Z= 0.0001 Tot= 13.6773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6872 YY= -40.7441 ZZ= -51.9794 XY= -5.8744 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2169 YY= 12.7261 ZZ= 1.4908 XY= -5.8744 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 157.7035 YYY= 3.1727 ZZZ= -0.0011 XYY= 12.8627 XXY= 4.4461 XXZ= 0.0013 XZZ= 3.5740 YZZ= -2.0880 YYZ= 0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1740.9468 YYYY= -237.3889 ZZZZ= -57.6549 XXXY= -51.1670 XXXZ= 0.0073 YYYX= -11.9553 YYYZ= -0.0033 ZZZX= -0.0037 ZZZY= 0.0016 XXYY= -286.0314 XXZZ= -268.1370 YYZZ= -62.3692 XXYZ= 0.0025 YYXZ= 0.0018 ZZXY= -4.8337 N-N= 3.315071820354D+02 E-N=-2.366170111755D+03 KE= 7.189110912261D+02 Exact polarizability: 87.231 1.991 56.513 -0.001 0.001 24.196 Approx polarizability: 114.652 3.762 83.708 -0.002 0.001 30.208 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 --- -5.2962 -2.8134 -0.0015 0.0024 0.0026 2.7809 Low frequencies --- 36.1361 64.4953 80.8261 Diagonal vibrational polarizability: 129.3080580 75.4567765 16.4541982 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 -- 36.1359 64.4942 80.8260 Red. masses -- 5.2173 1.7579 1.7113 Frc consts -- 0.0040 0.0043 0.0066 IR Inten -- 4.7211 0.7292 0.5034 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 2 6 0.10 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.10 3 1 -0.30 0.20 0.00 0.00 0.00 0.19 0.00 0.00 -0.20 4 1 0.00 0.28 0.00 0.00 0.00 0.12 0.00 0.00 -0.13 5 1 0.27 0.25 0.00 0.00 0.00 0.02 0.00 0.00 0.02 6 1 0.18 -0.11 0.00 0.00 0.00 -0.14 0.00 0.00 0.24 7 7 -0.02 0.27 0.00 0.00 0.00 0.14 0.00 0.00 -0.15 8 7 -0.09 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 9 6 -0.15 0.16 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 10 6 -0.19 -0.18 0.00 0.00 0.00 -0.11 0.00 0.00 0.04 11 1 -0.16 -0.25 0.00 0.30 0.34 -0.39 0.22 0.39 -0.20 12 1 -0.34 -0.14 0.00 0.00 0.00 0.39 0.00 0.00 0.59 13 1 -0.16 -0.25 0.00 -0.30 -0.34 -0.39 -0.22 -0.39 -0.20 14 17 0.09 -0.16 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 237.1619 267.3621 351.6927 Red. masses -- 3.2483 13.3513 2.6838 Frc consts -- 0.1076 0.5623 0.1956 IR Inten -- 5.4523 61.3221 0.4599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 -0.29 -0.10 0.00 0.09 0.00 0.00 2 6 0.00 0.00 0.13 -0.27 -0.01 0.00 0.03 -0.16 0.00 3 1 0.00 0.00 0.18 -0.10 -0.10 0.00 -0.30 0.00 0.00 4 1 0.00 0.00 -0.16 -0.13 -0.11 0.00 -0.04 0.14 0.00 5 1 0.00 0.00 -0.34 -0.39 -0.15 0.00 0.20 0.06 0.00 6 1 0.00 0.00 0.20 -0.31 0.04 0.00 0.11 -0.27 0.00 7 7 0.00 0.00 -0.14 -0.15 -0.13 0.00 -0.04 0.08 0.00 8 7 0.00 0.00 0.27 -0.19 -0.01 0.00 -0.10 -0.14 0.00 9 6 0.00 0.00 0.12 -0.15 -0.09 0.00 -0.15 -0.04 0.00 10 6 0.00 0.00 -0.19 -0.19 0.04 0.00 0.11 0.20 0.00 11 1 0.19 -0.29 -0.24 -0.19 0.05 0.00 0.03 0.42 0.00 12 1 0.00 0.00 -0.49 -0.17 0.03 0.00 0.50 0.10 0.00 13 1 -0.19 0.29 -0.24 -0.19 0.05 0.00 0.04 0.42 0.00 14 17 0.00 0.00 0.01 0.49 0.12 0.00 0.01 0.00 0.00 7 8 9 A A A Frequencies -- 651.0297 663.8539 666.9440 Red. masses -- 3.0184 4.4137 2.8402 Frc consts -- 0.7537 1.1460 0.7444 IR Inten -- 11.3464 11.3600 17.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.15 0.08 0.00 0.00 0.00 -0.18 2 6 0.00 0.00 -0.24 -0.14 0.04 0.00 0.00 0.00 0.04 3 1 0.00 0.00 -0.39 -0.25 0.14 0.00 0.00 0.00 -0.72 4 1 0.00 0.00 -0.07 -0.19 0.03 0.00 0.00 0.00 0.26 5 1 0.00 0.00 0.37 -0.11 0.11 0.00 0.00 0.00 -0.50 6 1 0.00 0.00 -0.68 -0.23 0.17 0.00 0.00 0.00 0.06 7 7 0.00 0.00 -0.06 -0.13 0.10 0.00 0.00 0.00 0.26 8 7 0.00 0.00 0.26 0.08 -0.07 0.00 0.00 0.00 0.10 9 6 0.00 0.00 -0.11 -0.09 0.09 0.00 0.00 0.00 -0.21 10 6 0.00 0.00 0.03 0.38 -0.24 0.00 0.00 0.00 0.01 11 1 0.15 -0.11 -0.05 0.34 -0.19 0.01 0.04 -0.03 -0.01 12 1 0.00 0.00 -0.06 0.35 -0.23 0.00 0.00 0.00 0.00 13 1 -0.15 0.11 -0.05 0.34 -0.19 -0.01 -0.04 0.03 -0.01 14 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 785.9780 875.8734 880.3003 Red. masses -- 1.2434 1.4125 2.7986 Frc consts -- 0.4526 0.6384 1.2778 IR Inten -- 40.1480 50.4831 656.9454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.09 0.15 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 -0.01 -0.13 0.04 0.00 3 1 0.00 0.00 -0.21 0.00 0.00 0.92 -0.32 -0.03 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.22 0.73 0.24 0.00 5 1 0.00 0.00 0.53 0.00 0.00 0.22 -0.36 0.02 0.00 6 1 0.00 0.00 0.81 0.00 0.00 0.11 -0.06 -0.07 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.04 0.26 0.04 0.00 8 7 0.00 0.00 0.02 0.00 0.00 0.05 -0.07 -0.08 0.00 9 6 0.00 0.00 0.04 0.00 0.00 -0.18 0.03 -0.12 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 11 1 0.02 -0.02 0.00 0.04 -0.03 -0.01 -0.04 0.05 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.11 -0.06 0.00 13 1 -0.02 0.02 0.00 -0.04 0.03 -0.01 -0.04 0.05 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 920.6009 1032.3309 1072.5108 Red. masses -- 1.3922 3.2788 1.8702 Frc consts -- 0.6952 2.0587 1.2675 IR Inten -- 1.5396 3.5399 47.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.08 -0.12 0.00 0.00 0.19 0.00 2 6 0.00 0.00 0.11 0.18 0.32 0.00 0.04 0.08 0.00 3 1 0.00 0.00 -0.14 -0.36 -0.07 0.00 0.42 -0.09 0.00 4 1 0.00 0.00 0.07 -0.01 0.21 0.00 -0.17 -0.37 0.00 5 1 0.00 0.00 0.82 -0.38 -0.36 0.00 -0.09 0.16 0.00 6 1 0.00 0.00 -0.52 0.11 0.46 0.00 0.33 -0.32 0.00 7 7 0.00 0.00 0.01 0.00 -0.05 0.00 -0.06 -0.09 0.00 8 7 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.06 -0.06 0.00 9 6 0.00 0.00 0.03 -0.16 -0.10 0.00 0.07 0.00 0.00 10 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.03 -0.08 0.00 11 1 -0.02 0.01 0.01 -0.01 0.11 -0.02 -0.10 0.23 -0.03 12 1 0.00 0.00 0.01 0.29 -0.13 0.00 0.42 -0.19 0.00 13 1 0.02 -0.01 0.01 -0.01 0.11 0.02 -0.09 0.23 0.03 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 -- 1098.6109 1111.9516 1131.4740 Red. masses -- 1.8854 1.0986 1.3478 Frc consts -- 1.3407 0.8003 1.0166 IR Inten -- 15.8049 67.9092 26.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.00 0.00 0.00 0.02 0.09 0.06 0.00 2 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 3 1 0.07 0.17 0.00 0.00 0.00 -0.11 0.10 -0.14 0.00 4 1 0.07 0.05 0.00 0.00 0.00 0.99 0.02 0.00 0.00 5 1 0.06 -0.10 0.00 0.00 0.00 -0.06 0.65 0.35 0.00 6 1 -0.30 0.36 0.00 0.00 0.00 0.02 -0.39 0.49 0.00 7 7 0.02 0.07 0.00 0.00 0.00 -0.08 -0.01 -0.04 0.00 8 7 0.02 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 9 6 0.10 0.14 0.00 0.00 0.00 0.03 -0.02 -0.10 0.00 10 6 -0.10 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 11 1 -0.18 0.37 -0.06 -0.04 0.02 0.01 0.00 0.01 -0.01 12 1 0.51 -0.22 0.00 0.00 0.00 0.02 0.04 -0.02 0.00 13 1 -0.18 0.37 0.06 0.04 -0.02 0.01 0.00 0.01 0.01 14 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1167.3482 1184.4602 1289.4707 Red. masses -- 1.3172 1.3610 2.1342 Frc consts -- 1.0575 1.1250 2.0908 IR Inten -- 0.0186 314.8711 255.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.10 0.00 2 6 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 3 1 0.00 0.00 0.04 0.75 -0.26 0.00 -0.34 0.15 0.00 4 1 0.00 0.00 -0.08 0.08 0.57 0.00 0.28 -0.14 0.00 5 1 0.00 0.00 0.00 -0.04 -0.06 0.00 0.58 0.19 0.00 6 1 0.00 0.00 0.01 0.02 -0.07 0.00 0.24 -0.41 0.00 7 7 0.00 0.00 0.00 -0.02 0.09 0.00 0.04 -0.07 0.00 8 7 0.00 0.00 0.08 -0.07 0.07 0.00 -0.13 0.20 0.00 9 6 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 0.05 0.00 10 6 0.00 0.00 -0.14 0.04 -0.04 0.00 0.07 -0.10 0.00 11 1 -0.58 0.24 0.19 0.00 0.03 0.01 -0.03 0.15 0.00 12 1 0.00 0.00 0.31 0.05 -0.05 0.00 0.13 -0.11 0.00 13 1 0.58 -0.24 0.19 0.00 0.03 -0.01 -0.03 0.15 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 -- 1325.8203 1370.1669 1424.3603 Red. masses -- 2.0213 3.3819 2.0240 Frc consts -- 2.0934 3.7408 2.4194 IR Inten -- 10.3826 29.0395 407.1677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.00 -0.04 0.13 0.00 0.12 0.06 0.00 2 6 0.00 0.12 0.00 0.07 -0.17 0.00 -0.07 -0.01 0.00 3 1 -0.37 -0.01 0.00 -0.35 -0.11 0.00 -0.14 0.19 0.00 4 1 -0.18 0.51 0.00 -0.13 0.20 0.00 0.19 0.89 0.00 5 1 0.41 0.23 0.00 -0.26 0.03 0.00 -0.15 -0.08 0.00 6 1 0.36 -0.37 0.00 -0.13 0.11 0.00 -0.04 -0.08 0.00 7 7 -0.08 0.06 0.00 -0.02 -0.03 0.00 -0.07 -0.19 0.00 8 7 0.10 -0.07 0.00 0.21 0.22 0.00 0.01 -0.02 0.00 9 6 0.13 -0.12 0.00 -0.11 -0.14 0.00 0.03 0.13 0.00 10 6 -0.06 0.03 0.00 -0.10 -0.09 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.02 -0.01 0.36 -0.17 -0.02 0.01 0.01 12 1 0.03 0.00 0.00 0.39 -0.20 0.00 -0.02 0.01 0.00 13 1 -0.01 0.00 0.02 -0.01 0.36 0.17 -0.02 0.01 -0.01 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 -- 1472.3377 1513.6330 1541.9602 Red. masses -- 1.5770 2.3365 1.8404 Frc consts -- 2.0142 3.1540 2.5782 IR Inten -- 28.6951 1217.4185 210.6692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.21 -0.02 0.00 -0.02 0.04 0.00 2 6 -0.07 0.05 0.00 -0.20 0.03 0.00 0.09 -0.08 0.00 3 1 0.26 -0.03 0.00 -0.24 0.00 0.00 -0.28 0.07 0.00 4 1 0.01 0.00 0.00 -0.72 -0.11 0.00 0.14 0.01 0.00 5 1 0.13 0.01 0.00 -0.29 -0.31 0.00 -0.11 0.00 0.00 6 1 0.12 -0.23 0.00 -0.07 -0.24 0.00 -0.14 0.26 0.00 7 7 0.07 -0.02 0.00 0.02 0.08 0.00 -0.08 0.02 0.00 8 7 0.06 0.00 0.00 -0.04 0.05 0.00 -0.13 0.05 0.00 9 6 -0.13 0.06 0.00 0.11 -0.08 0.00 0.16 -0.04 0.00 10 6 -0.10 0.05 0.00 -0.01 -0.03 0.00 -0.03 0.05 0.00 11 1 0.35 -0.29 -0.19 0.11 0.05 -0.09 0.18 -0.43 -0.01 12 1 0.54 -0.12 0.00 0.06 -0.05 0.00 0.54 -0.11 0.00 13 1 0.35 -0.29 0.19 0.11 0.05 0.09 0.18 -0.43 0.01 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 -- 1551.1952 1572.9710 1622.2194 Red. masses -- 1.0412 1.0916 1.7143 Frc consts -- 1.4761 1.5913 2.6580 IR Inten -- 16.3821 242.5978 2224.5095 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 0.11 -0.03 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.03 0.00 3 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.06 0.00 4 1 0.00 0.00 0.00 0.17 -0.02 0.00 0.85 -0.35 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 -0.16 0.00 6 1 0.00 0.00 0.00 -0.01 0.06 0.00 0.06 -0.18 0.00 7 7 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 0.07 0.00 8 7 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.09 0.01 0.00 9 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 0.00 10 6 0.00 0.00 -0.05 -0.03 -0.03 0.00 -0.02 0.00 0.00 11 1 0.07 -0.49 0.06 0.47 0.24 -0.37 -0.08 0.00 0.04 12 1 0.00 0.00 0.71 -0.35 0.07 0.00 0.06 -0.02 0.00 13 1 -0.07 0.49 0.06 0.47 0.24 0.37 -0.08 0.00 -0.04 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 -- 3079.7816 3149.9461 3167.1454 Red. masses -- 1.0309 1.1050 1.1032 Frc consts -- 5.7609 6.4595 6.5199 IR Inten -- 12.3915 6.4369 2.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.02 0.00 0.00 0.00 -0.09 -0.05 -0.08 0.00 11 1 -0.32 -0.13 -0.51 0.38 0.16 0.57 0.17 0.06 0.29 12 1 0.13 0.47 0.00 0.00 0.00 -0.03 0.22 0.84 0.00 13 1 -0.32 -0.13 0.51 -0.38 -0.16 0.57 0.17 0.06 -0.29 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 -- 3314.4583 3321.0400 3337.7657 Red. masses -- 1.0928 1.0997 1.1092 Frc consts -- 7.0729 7.1459 7.2804 IR Inten -- 5.1245 16.8419 2.6970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.01 -0.02 0.00 0.04 -0.07 0.00 2 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 3 1 0.03 0.11 0.00 0.24 0.94 0.00 -0.05 -0.20 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.24 -0.48 0.00 -0.11 0.21 0.00 -0.37 0.72 0.00 6 1 0.68 0.48 0.00 0.02 0.01 0.00 0.45 0.31 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 -0.02 -0.09 0.00 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 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 -- 309.966302109.650332408.10088 X 0.99985 -0.01726 0.00000 Y 0.01726 0.99985 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27943 0.04106 0.03597 Rotational constants (GHZ): 5.82238 0.85547 0.74945 Zero-point vibrational energy 289108.8 (Joules/Mol) 69.09865 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.99 92.79 116.29 341.22 384.67 (Kelvin) 506.01 936.69 955.14 959.58 1130.85 1260.19 1266.56 1324.54 1485.29 1543.10 1580.66 1599.85 1627.94 1679.55 1704.17 1855.26 1907.56 1971.36 2049.34 2118.37 2177.78 2218.54 2231.82 2263.15 2334.01 4431.12 4532.07 4556.82 4768.77 4778.24 4802.30 Zero-point correction= 0.110116 (Hartree/Particle) Thermal correction to Energy= 0.117584 Thermal correction to Enthalpy= 0.118529 Thermal correction to Gibbs Free Energy= 0.075962 Sum of electronic and zero-point Energies= -722.577782 Sum of electronic and thermal Energies= -722.570313 Sum of electronic and thermal Enthalpies= -722.569369 Sum of electronic and thermal Free Energies= -722.611936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.785 24.680 89.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.845 Vibrational 72.008 18.719 20.532 Vibration 1 0.594 1.982 5.460 Vibration 2 0.597 1.971 4.315 Vibration 3 0.600 1.962 3.871 Vibration 4 0.656 1.784 1.824 Vibration 5 0.672 1.733 1.613 Vibration 6 0.728 1.572 1.159 Q Log10(Q) Ln(Q) Total Bot 0.114824D-34 -34.939969 -80.452252 Total V=0 0.512506D+16 15.709699 36.172918 Vib (Bot) 0.507159D-48 -48.294856 -111.203015 Vib (Bot) 1 0.572733D+01 0.757952 1.745249 Vib (Bot) 2 0.320014D+01 0.505169 1.163195 Vib (Bot) 3 0.254766D+01 0.406141 0.935174 Vib (Bot) 4 0.827843D+00 -0.082052 -0.188932 Vib (Bot) 5 0.723813D+00 -0.140374 -0.323223 Vib (Bot) 6 0.524027D+00 -0.280647 -0.646213 Vib (V=0) 0.226366D+03 2.354812 5.422155 Vib (V=0) 1 0.624911D+01 0.795818 1.832439 Vib (V=0) 2 0.373897D+01 0.572752 1.318809 Vib (V=0) 3 0.309626D+01 0.490837 1.130194 Vib (V=0) 4 0.146712D+01 0.166466 0.383302 Vib (V=0) 5 0.137972D+01 0.139791 0.321880 Vib (V=0) 6 0.122430D+01 0.087886 0.202365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.449206D+06 5.652445 13.015237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000629 0.000002360 -0.000001734 2 6 -0.000002484 -0.000000260 -0.000001767 3 1 -0.000001025 -0.000000228 0.000000749 4 1 -0.000000537 0.000000092 0.000000463 5 1 0.000000300 -0.000000055 0.000000556 6 1 0.000000103 -0.000001129 0.000000471 7 7 0.000002206 0.000001574 -0.000000765 8 7 0.000004445 0.000009264 0.000010367 9 6 -0.000000259 -0.000003631 -0.000001838 10 6 -0.000003394 -0.000008766 -0.000006834 11 1 -0.000003096 0.000002120 -0.000002533 12 1 0.000003906 -0.000004396 0.000000483 13 1 0.000000340 0.000002434 0.000002347 14 17 0.000000124 0.000000623 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010367 RMS 0.000003318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009784 RMS 0.000001968 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 --- 0.00038 0.00651 0.00826 0.00841 0.01294 Eigenvalues --- 0.01558 0.02206 0.02730 0.03521 0.05217 Eigenvalues --- 0.05989 0.06546 0.06587 0.07530 0.10187 Eigenvalues --- 0.10460 0.11171 0.13408 0.14758 0.18322 Eigenvalues --- 0.18547 0.19494 0.23026 0.23982 0.31250 Eigenvalues --- 0.34337 0.34381 0.35040 0.35686 0.38093 Eigenvalues --- 0.38673 0.38702 0.39421 0.44357 0.47141 Eigenvalues --- 0.55482 Angle between quadratic step and forces= 80.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022197 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 0.00000 0.00000 0.00000 0.00000 2.58799 R2 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 R3 2.62581 0.00000 0.00000 0.00000 0.00000 2.62581 R4 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 R5 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R6 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 R7 2.22545 0.00000 0.00000 0.00000 0.00000 2.22546 R8 3.24908 0.00000 0.00000 -0.00001 -0.00001 3.24907 R9 2.51724 0.00000 0.00000 0.00000 0.00000 2.51724 R10 2.57125 0.00000 0.00000 0.00001 0.00001 2.57125 R11 2.79118 0.00000 0.00000 0.00001 0.00001 2.79119 R12 2.06402 0.00000 0.00000 0.00000 0.00000 2.06401 R13 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R14 2.06402 0.00000 0.00000 0.00000 0.00000 2.06401 A1 2.27620 0.00000 0.00000 0.00000 0.00000 2.27620 A2 1.87894 0.00000 0.00000 0.00000 0.00000 1.87894 A3 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 A4 2.29213 0.00000 0.00000 0.00000 0.00000 2.29214 A5 1.86037 0.00000 0.00000 0.00000 0.00000 1.86037 A6 2.13068 0.00000 0.00000 -0.00001 -0.00001 2.13068 A7 2.25132 0.00000 0.00000 -0.00001 -0.00001 2.25131 A8 1.89882 0.00000 0.00000 0.00001 0.00001 1.89883 A9 2.13304 0.00000 0.00000 0.00000 0.00000 2.13305 A10 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A11 2.19734 0.00000 0.00000 0.00001 0.00001 2.19735 A12 2.19972 0.00000 0.00000 -0.00001 -0.00001 2.19971 A13 2.18917 0.00000 0.00000 0.00000 0.00000 2.18917 A14 2.19349 0.00000 0.00000 0.00001 0.00001 2.19350 A15 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A16 1.91639 -0.00001 0.00000 -0.00002 -0.00002 1.91637 A17 1.89593 0.00001 0.00000 0.00006 0.00006 1.89598 A18 1.91640 0.00000 0.00000 -0.00003 -0.00003 1.91637 A19 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A20 1.91885 0.00000 0.00000 -0.00003 -0.00003 1.91882 A21 1.90803 0.00000 0.00000 0.00001 0.00001 1.90805 A22 3.01573 0.00000 0.00000 0.00001 0.00001 3.01574 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D20 3.14151 0.00000 0.00000 0.00009 0.00009 3.14159 D21 1.05524 0.00000 0.00000 0.00058 0.00058 1.05582 D22 3.14098 0.00000 0.00000 0.00061 0.00061 -3.14159 D23 -1.05646 0.00000 0.00000 0.00065 0.00065 -1.05582 D24 -2.08624 0.00000 0.00000 0.00047 0.00047 -2.08577 D25 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D26 2.08524 0.00000 0.00000 0.00053 0.00053 2.08577 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.710661D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3695 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3895 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0744 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4 -DE/DX = 0.0 ! ! R6 R(3,9) 1.0748 -DE/DX = 0.0 ! ! R7 R(4,7) 1.1777 -DE/DX = 0.0 ! ! R8 R(4,14) 1.7193 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3321 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3606 -DE/DX = 0.0 ! ! R11 R(8,10) 1.477 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(10,12) 1.091 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.4167 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.6555 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.9278 -DE/DX = 0.0 ! ! A4 A(1,2,6) 131.3296 -DE/DX = 0.0 ! ! A5 A(1,2,8) 106.5913 -DE/DX = 0.0 ! ! A6 A(6,2,8) 122.0792 -DE/DX = 0.0 ! ! A7 A(1,7,4) 128.991 -DE/DX = 0.0 ! ! A8 A(1,7,9) 108.7945 -DE/DX = 0.0 ! ! A9 A(4,7,9) 122.2145 -DE/DX = 0.0 ! ! A10 A(2,8,9) 108.067 -DE/DX = 0.0 ! ! A11 A(2,8,10) 125.8985 -DE/DX = 0.0 ! ! A12 A(9,8,10) 126.0344 -DE/DX = 0.0 ! ! A13 A(3,9,7) 125.4303 -DE/DX = 0.0 ! ! A14 A(3,9,8) 125.678 -DE/DX = 0.0 ! ! A15 A(7,9,8) 108.8917 -DE/DX = 0.0 ! ! A16 A(8,10,11) 109.801 -DE/DX = 0.0 ! ! A17 A(8,10,12) 108.6285 -DE/DX = 0.0 ! ! A18 A(8,10,13) 109.8015 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.3224 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.9419 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.3221 -DE/DX = 0.0 ! ! A22 L(7,4,14,3,-1) 172.7885 -DE/DX = 0.0 ! ! A23 L(7,4,14,3,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0009 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 179.9995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,4) -179.999 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0002 -DE/DX = 0.0 ! ! D7 D(5,1,7,4) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) 179.9995 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) -0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) -179.9949 -DE/DX = 0.0 ! ! D11 D(6,2,8,9) -179.9998 -DE/DX = 0.0 ! ! D12 D(6,2,8,10) 0.0057 -DE/DX = 0.0 ! ! D13 D(1,7,9,3) 180.0002 -DE/DX = 0.0 ! ! D14 D(1,7,9,8) -0.0004 -DE/DX = 0.0 ! ! D15 D(4,7,9,3) -0.0005 -DE/DX = 0.0 ! ! D16 D(4,7,9,8) 179.9988 -DE/DX = 0.0 ! ! D17 D(2,8,9,3) -180.0002 -DE/DX = 0.0 ! ! D18 D(2,8,9,7) 0.0005 -DE/DX = 0.0 ! ! D19 D(10,8,9,3) -0.0057 -DE/DX = 0.0 ! ! D20 D(10,8,9,7) 179.995 -DE/DX = 0.0 ! ! D21 D(2,8,10,11) 60.4608 -DE/DX = 0.0 ! ! D22 D(2,8,10,12) -180.0351 -DE/DX = 0.0 ! ! D23 D(2,8,10,13) -60.531 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) -119.5328 -DE/DX = 0.0 ! ! D25 D(9,8,10,12) -0.0286 -DE/DX = 0.0 ! ! D26 D(9,8,10,13) 119.4755 -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 0.538106D+01 0.136773D+02 0.456226D+02 x 0.537027D+01 0.136499D+02 0.455310D+02 y 0.153248D+00 0.389518D+00 0.129929D+01 z 0.304318D+00 0.773500D+00 0.258012D+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 0.559801D+02 0.829539D+01 0.922987D+01 aniso 0.547045D+02 0.810637D+01 0.901955D+01 xx 0.870345D+02 0.128972D+02 0.143501D+02 yx 0.171489D+01 0.254120D+00 0.282747D+00 yy 0.559615D+02 0.829264D+01 0.922681D+01 zx 0.354954D+01 0.525987D+00 0.585240D+00 zy 0.426439D+01 0.631918D+00 0.703104D+00 zz 0.249442D+02 0.369635D+01 0.411275D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.33954468 2.77716050 0.75537138 6 -0.23364402 2.11037647 3.25374383 1 0.62161016 -3.27770969 0.33369797 1 0.04430032 0.35883706 -2.87856417 1 -0.62719519 4.58923566 -0.11170859 1 -0.40951189 3.21857337 4.94589039 7 0.00655229 0.59673048 -0.66618453 7 0.18100250 -0.50164632 3.32157884 6 0.31574348 -1.35085906 0.89835672 6 0.42826692 -2.06025340 5.62380977 1 -1.30230935 -1.93563851 6.74172841 1 0.73815832 -4.01974313 5.06241164 1 2.03644125 -1.40736378 6.74080188 17 0.16254210 -0.38618652 -6.03885845 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.538106D+01 0.136773D+02 0.456226D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.538106D+01 0.136773D+02 0.456226D+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 0.559801D+02 0.829539D+01 0.922987D+01 aniso 0.547045D+02 0.810637D+01 0.901955D+01 xx 0.249883D+02 0.370288D+01 0.412001D+01 yx -0.498983D+01 -0.739416D+00 -0.822711D+00 yy 0.556294D+02 0.824343D+01 0.917205D+01 zx -0.166545D+00 -0.246794D-01 -0.274595D-01 zy 0.105580D+01 0.156454D+00 0.174078D+00 zz 0.873226D+02 0.129399D+02 0.143976D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-05-S|Freq|RB3LYP|3-21G|C4H7Cl1N2|WOLFEKATE|15-May-2026 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq| |KATW_RINGA_OPTFREQ||0,1|C,0.3490902046,1.4846992559,0.1600713344|C,1. 6812230746,1.168267498,0.1889608011|H,0.2417453454,-1.7369775545,-0.26 88984686|H,-1.5239781804,0.1457304907,-0.1149499211|H,-0.1433486545,2. 4338994399,0.258726051|H,2.5537615201,1.7822549455,0.3157788244|N,-0.3 60118102,0.3054007304,-0.032390225|N,1.7668080677,-0.2177746575,0.0113 743001|C,0.5032432171,-0.7052510453,-0.1195058024|C,3.0123389082,-1.01 07448717,-0.0268222468|H,3.5484612326,-0.9033693302,0.9186993591|H,2.7 531497347,-2.0597381435,-0.1777509546|H,3.6417263836,-0.671574863,-0.8 525350657|Cl,-3.1787857517,-0.2975268949,-0.260744986||Version=EM64W-G 16RevC.01|State=1-A|HF=-722.6878977|RMSD=1.214e-009|RMSF=3.318e-006|Ze roPoint=0.1101157|Thermal=0.1175844|ETot=-722.5703133|HTot=-722.569369 1|GTot=-722.6119359|Dipole=5.3702664,0.1532483,0.3043184|DipoleDeriv=- 0.0198629,-0.0578662,-0.0059402,0.144197,0.127144,0.031047,0.0205959,0 .0203327,-0.0472362,0.0062974,0.0422771,0.0110348,-0.2515259,0.0850907 ,0.0107375,-0.0275547,0.0262736,-0.0958081,0.127566,0.0332358,0.000963 8,0.0321491,0.113843,-0.0085446,0.0008232,-0.0084894,0.1907811,2.27105 36,0.3035093,0.1449123,0.3913446,0.2486567,0.0158244,0.1564611,0.01117 9,0.2955555,0.1205593,0.0193067,-0.0008211,-0.0071494,0.0840234,-0.013 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WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 16.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 14:56:29 2026.