Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199579/Gau-606366.inp" -scrdir="/scratch/webmo-1704971/199579/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 606368. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C2H4ClBr anti 1-bromo-2-chloroethane ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 Br 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.76 B3 1.09 B4 1.09 B5 1.91 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.91 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.76 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 17 0 1.659344 0.000000 2.126667 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 35 0 -1.800765 0.000000 -0.636667 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 Cl 2.697431 1.760000 0.000000 4 H 2.163046 1.090000 2.358948 0.000000 5 H 2.163046 1.090000 2.358948 1.779963 0.000000 6 Br 1.910000 2.825001 4.428134 2.983264 2.983264 7 H 1.090000 2.163046 2.881730 2.488748 3.059760 8 H 1.090000 2.163046 2.881730 3.059760 2.488748 6 7 8 6 Br 0.000000 7 H 2.494821 0.000000 8 H 2.494821 1.779963 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533796 0.354363 0.000000 2 6 0 0.918130 0.867696 0.000000 3 17 0 0.918130 2.627696 0.000000 4 1 0 1.431961 0.504363 0.889981 5 1 0 1.431961 0.504363 -0.889981 6 35 0 -0.533796 -1.555637 0.000000 7 1 0 -1.047627 0.717696 0.889981 8 1 0 -1.047627 0.717696 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6634290 1.0034468 0.9815311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 291.6960598255 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.39D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -3113.01910191 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0013 ********************************************************************** 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') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82295-101.55665 -62.47758 -56.29733 -56.29346 Alpha occ. eigenvalues -- -56.29338 -10.24852 -10.24365 -9.47146 -8.69657 Alpha occ. eigenvalues -- -7.23593 -7.22631 -7.22606 -6.52774 -6.51511 Alpha occ. eigenvalues -- -6.51482 -2.63808 -2.63443 -2.63419 -2.62415 Alpha occ. eigenvalues -- -2.62414 -0.89071 -0.82941 -0.72040 -0.63467 Alpha occ. eigenvalues -- -0.51067 -0.46368 -0.44364 -0.41979 -0.39476 Alpha occ. eigenvalues -- -0.32029 -0.31543 -0.29530 -0.29485 Alpha virt. eigenvalues -- -0.02386 -0.00836 0.01741 0.02148 0.02916 Alpha virt. eigenvalues -- 0.03932 0.05603 0.06459 0.06788 0.06947 Alpha virt. eigenvalues -- 0.07571 0.09498 0.10102 0.10534 0.11314 Alpha virt. eigenvalues -- 0.13929 0.15576 0.15697 0.16774 0.19052 Alpha virt. eigenvalues -- 0.19436 0.21729 0.26785 0.30749 0.32300 Alpha virt. eigenvalues -- 0.33592 0.34594 0.36352 0.36933 0.38992 Alpha virt. eigenvalues -- 0.40067 0.40347 0.42240 0.43207 0.44338 Alpha virt. eigenvalues -- 0.44925 0.45809 0.48306 0.49973 0.51918 Alpha virt. eigenvalues -- 0.53008 0.56991 0.58108 0.59280 0.64263 Alpha virt. eigenvalues -- 0.66812 0.68312 0.73874 0.74292 0.77031 Alpha virt. eigenvalues -- 0.82203 0.85772 0.88505 0.91187 0.95576 Alpha virt. eigenvalues -- 1.02353 1.05775 1.13763 1.15794 1.20966 Alpha virt. eigenvalues -- 1.22515 1.26085 1.33000 1.59539 1.62578 Alpha virt. eigenvalues -- 1.74535 1.77587 1.79337 1.81994 1.83691 Alpha virt. eigenvalues -- 1.91812 1.93004 1.93623 1.95107 2.02431 Alpha virt. eigenvalues -- 2.10789 2.12975 2.13586 2.15620 2.23173 Alpha virt. eigenvalues -- 2.23413 2.28995 2.33950 2.34390 2.37841 Alpha virt. eigenvalues -- 2.38119 2.41163 2.42468 2.50627 2.54134 Alpha virt. eigenvalues -- 2.65805 2.67858 2.73743 2.77279 2.77666 Alpha virt. eigenvalues -- 3.02833 3.10698 3.18676 3.20252 3.28497 Alpha virt. eigenvalues -- 3.39234 3.41156 3.42049 3.43356 3.49574 Alpha virt. eigenvalues -- 3.51869 3.64705 3.80024 4.14444 4.18943 Alpha virt. eigenvalues -- 4.30695 6.18695 6.20464 6.26546 6.29127 Alpha virt. eigenvalues -- 6.34232 6.80512 7.55217 7.56946 7.71293 Alpha virt. eigenvalues -- 9.76814 23.80277 23.82935 25.89449 25.94078 Alpha virt. eigenvalues -- 27.00152 48.00327 215.76274 289.76172 289.77876 Alpha virt. eigenvalues -- 289.961471020.81665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085885 0.259484 -0.040626 -0.052700 -0.052700 0.242051 2 C 0.259484 5.167101 0.217095 0.415679 0.415679 -0.063068 3 Cl -0.040626 0.217095 16.878553 -0.043860 -0.043860 0.021974 4 H -0.052700 0.415679 -0.043860 0.562594 -0.040344 0.004838 5 H -0.052700 0.415679 -0.043860 -0.040344 0.562594 0.004838 6 Br 0.242051 -0.063068 0.021974 0.004838 0.004838 34.884688 7 H 0.421357 -0.042378 0.000394 -0.008641 0.007100 -0.038602 8 H 0.421357 -0.042378 0.000394 0.007100 -0.008641 -0.038602 7 8 1 C 0.421357 0.421357 2 C -0.042378 -0.042378 3 Cl 0.000394 0.000394 4 H -0.008641 0.007100 5 H 0.007100 -0.008641 6 Br -0.038602 -0.038602 7 H 0.546725 -0.040372 8 H -0.040372 0.546725 Mulliken charges: 1 1 C -0.284107 2 C -0.327213 3 Cl 0.009936 4 H 0.155333 5 H 0.155333 6 Br -0.018117 7 H 0.154418 8 H 0.154418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024728 2 C -0.016547 3 Cl 0.009936 6 Br -0.018117 Electronic spatial extent (au): = 993.3349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0207 Y= -0.0457 Z= -0.0000 Tot= 0.0501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3090 YY= -49.6632 ZZ= -44.0516 XY= -2.4269 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6989 YY= -3.6552 ZZ= 1.9563 XY= -2.4269 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6609 YYY= -51.2169 ZZZ= -0.0000 XYY= -8.7416 XXY= -13.1223 XXZ= -0.0000 XZZ= -4.2110 YZZ= -11.9526 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.5679 YYYY= -862.1768 ZZZZ= -65.6271 XXXY= -155.0684 XXXZ= -0.0000 YYYX= -152.2639 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -192.6656 XXZZ= -43.8509 YYZZ= -165.1451 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -51.6716 N-N= 2.916960598255D+02 E-N=-8.012718587772D+03 KE= 3.108831875401D+03 Symmetry A' KE= 2.682509413853D+03 Symmetry A" KE= 4.263224615484D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023948129 0.000000000 0.019893368 2 6 -0.022068568 0.000000000 -0.019649888 3 17 0.016738603 0.000000000 0.008057003 4 1 0.002357452 -0.001457240 0.002436847 5 1 0.002357452 0.001457240 0.002436847 6 35 -0.016987737 0.000000000 -0.008474170 7 1 -0.003172665 -0.001635318 -0.002350004 8 1 -0.003172665 0.001635318 -0.002350004 ------------------------------------------------------------------- Cartesian Forces: Max 0.023948129 RMS 0.010431630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018841051 RMS 0.005683078 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05976 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17771 Eigenvalues --- 0.22461 0.22461 0.28519 0.29539 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-4.22838844D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02742444 RMS(Int)= 0.00034268 Iteration 2 RMS(Cart)= 0.00039957 RMS(Int)= 0.00021306 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021306 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00672 0.00000 -0.02322 -0.02322 2.88696 R2 3.60938 0.01884 0.00000 0.10356 0.10356 3.71293 R3 2.05980 -0.00205 0.00000 -0.00581 -0.00581 2.05399 R4 2.05980 -0.00205 0.00000 -0.00581 -0.00581 2.05399 R5 3.32592 0.01847 0.00000 0.06164 0.06164 3.38755 R6 2.05980 -0.00149 0.00000 -0.00423 -0.00423 2.05558 R7 2.05980 -0.00149 0.00000 -0.00423 -0.00423 2.05558 A1 1.91063 0.00410 0.00000 0.01405 0.01398 1.92461 A2 1.91063 0.00336 0.00000 0.02400 0.02364 1.93428 A3 1.91063 0.00336 0.00000 0.02400 0.02364 1.93428 A4 1.91063 -0.00429 0.00000 -0.02938 -0.02945 1.88118 A5 1.91063 -0.00429 0.00000 -0.02938 -0.02945 1.88118 A6 1.91063 -0.00224 0.00000 -0.00330 -0.00390 1.90673 A7 1.91063 0.00306 0.00000 0.01041 0.01035 1.92098 A8 1.91063 0.00335 0.00000 0.02309 0.02279 1.93343 A9 1.91063 0.00335 0.00000 0.02309 0.02279 1.93343 A10 1.91063 -0.00364 0.00000 -0.02472 -0.02478 1.88586 A11 1.91063 -0.00364 0.00000 -0.02472 -0.02478 1.88586 A12 1.91063 -0.00248 0.00000 -0.00714 -0.00764 1.90299 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00053 0.00000 -0.00976 -0.00988 -1.05708 D3 1.04720 0.00053 0.00000 0.00976 0.00988 1.05708 D4 -1.04720 -0.00069 0.00000 -0.01268 -0.01282 -1.06002 D5 1.04720 -0.00122 0.00000 -0.02244 -0.02270 1.02450 D6 3.14159 -0.00016 0.00000 -0.00292 -0.00294 3.13865 D7 1.04720 0.00069 0.00000 0.01268 0.01282 1.06002 D8 3.14159 0.00016 0.00000 0.00292 0.00294 -3.13865 D9 -1.04720 0.00122 0.00000 0.02244 0.02270 -1.02450 Item Value Threshold Converged? Maximum Force 0.018841 0.000450 NO RMS Force 0.005683 0.000300 NO Maximum Displacement 0.086042 0.001800 NO RMS Displacement 0.027568 0.001200 NO Predicted change in Energy=-2.164127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007043 0.000000 0.008376 2 6 0 -0.001094 0.000000 1.536069 3 17 0 1.679426 0.000000 2.160029 4 1 0 -0.502926 0.885749 1.919271 5 1 0 -0.502926 -0.885749 1.919271 6 35 0 -1.832399 0.000000 -0.682198 7 1 0 0.505728 0.886244 -0.375408 8 1 0 0.505728 -0.886244 -0.375408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527714 0.000000 3 Cl 2.725156 1.792616 0.000000 4 H 2.167057 1.087764 2.367525 0.000000 5 H 2.167057 1.087764 2.367525 1.771498 0.000000 6 Br 1.964800 2.876524 4.517872 3.052817 3.052817 7 H 1.086925 2.167035 2.931115 2.506578 3.069673 8 H 1.086925 2.167035 2.931115 3.069673 2.506578 6 7 8 6 Br 0.000000 7 H 2.519204 0.000000 8 H 2.519204 1.772488 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.641705 0.000000 2 6 0 1.256514 -0.227250 0.000000 3 17 0 2.720086 0.807848 0.000000 4 1 0 1.289610 -0.857793 0.885749 5 1 0 1.289610 -0.857793 -0.885749 6 35 0 -1.608259 -0.486986 0.000000 7 1 0 -0.035353 1.269978 0.886244 8 1 0 -0.035353 1.269978 -0.886244 --------------------------------------------------------------------- Rotational constants (GHZ): 28.9096848 0.9639529 0.9438751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 286.7510185227 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.36D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199579/Gau-606368.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.890290 0.000000 0.000000 0.455395 Ang= 54.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -3113.02170742 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010359408 -0.000000000 0.009800217 2 6 -0.013558991 -0.000000000 -0.010441732 3 17 0.006056723 -0.000000000 0.001794522 4 1 0.001647679 0.000040250 0.001002720 5 1 0.001647679 -0.000040250 0.001002720 6 35 -0.001066999 0.000000000 -0.000342008 7 1 -0.002542749 0.000302298 -0.001408219 8 1 -0.002542749 -0.000302298 -0.001408219 ------------------------------------------------------------------- Cartesian Forces: Max 0.013558991 RMS 0.004838738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006618589 RMS 0.002162971 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.61D-03 DEPred=-2.16D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4732D-01 Trust test= 1.20D+00 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04804 0.05571 0.05587 0.05718 Eigenvalues --- 0.13826 0.16000 0.16000 0.16007 0.18624 Eigenvalues --- 0.22317 0.23885 0.25788 0.30431 0.34810 Eigenvalues --- 0.34813 0.34813 0.34831 RFO step: Lambda=-1.02206148D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.40597. Iteration 1 RMS(Cart)= 0.01353440 RMS(Int)= 0.00078889 Iteration 2 RMS(Cart)= 0.00051100 RMS(Int)= 0.00065261 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00065261 ClnCor: largest displacement from symmetrization is 9.14D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88696 -0.00662 -0.00943 -0.02872 -0.03815 2.84881 R2 3.71293 0.00112 0.04204 -0.00658 0.03546 3.74839 R3 2.05399 -0.00042 -0.00236 -0.00073 -0.00309 2.05090 R4 2.05399 -0.00042 -0.00236 -0.00073 -0.00309 2.05090 R5 3.38755 0.00630 0.02502 0.01982 0.04484 3.43239 R6 2.05558 -0.00037 -0.00172 -0.00080 -0.00252 2.05306 R7 2.05558 -0.00037 -0.00172 -0.00080 -0.00252 2.05306 A1 1.92461 -0.00165 0.00568 -0.02190 -0.01596 1.90866 A2 1.93428 0.00239 0.00960 0.02291 0.03140 1.96568 A3 1.93428 0.00239 0.00960 0.02291 0.03140 1.96568 A4 1.88118 -0.00140 -0.01196 -0.02381 -0.03551 1.84568 A5 1.88118 -0.00140 -0.01196 -0.02381 -0.03551 1.84568 A6 1.90673 -0.00054 -0.00158 0.02145 0.01781 1.92454 A7 1.92098 -0.00207 0.00420 -0.02102 -0.01666 1.90433 A8 1.93343 0.00187 0.00925 0.01641 0.02503 1.95846 A9 1.93343 0.00187 0.00925 0.01641 0.02503 1.95846 A10 1.88586 -0.00062 -0.01006 -0.01355 -0.02346 1.86240 A11 1.88586 -0.00062 -0.01006 -0.01355 -0.02346 1.86240 A12 1.90299 -0.00055 -0.00310 0.01410 0.00978 1.91277 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05708 -0.00091 -0.00401 -0.01994 -0.02430 -1.08138 D3 1.05708 0.00091 0.00401 0.01994 0.02430 1.08138 D4 -1.06002 -0.00128 -0.00520 -0.02914 -0.03491 -1.09493 D5 1.02450 -0.00220 -0.00922 -0.04908 -0.05921 0.96528 D6 3.13865 -0.00037 -0.00119 -0.00919 -0.01061 3.12804 D7 1.06002 0.00128 0.00520 0.02914 0.03491 1.09493 D8 -3.13865 0.00037 0.00119 0.00919 0.01061 -3.12804 D9 -1.02450 0.00220 0.00922 0.04908 0.05921 -0.96528 Item Value Threshold Converged? Maximum Force 0.006619 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.034427 0.001800 NO RMS Displacement 0.013461 0.001200 NO Predicted change in Energy=-6.605509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025261 0.000000 0.020433 2 6 0 -0.015389 0.000000 1.527413 3 17 0 1.684202 0.000000 2.168108 4 1 0 -0.499137 0.887739 1.925211 5 1 0 -0.499137 -0.887739 1.925211 6 35 0 -1.827756 0.000000 -0.687278 7 1 0 0.495268 0.890469 -0.384549 8 1 0 0.495268 -0.890469 -0.384549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507527 0.000000 3 Cl 2.713778 1.816343 0.000000 4 H 2.165929 1.086432 2.369399 0.000000 5 H 2.165929 1.086432 2.369399 1.775477 0.000000 6 Br 1.983564 2.861735 4.526265 3.062418 3.062418 7 H 1.085289 2.170092 2.953397 2.514724 3.079911 8 H 1.085289 2.170092 2.953397 3.079911 2.514724 6 7 8 6 Br 0.000000 7 H 2.506196 0.000000 8 H 2.506196 1.780937 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.646900 0.000000 2 6 0 1.245782 -0.202021 0.000000 3 17 0 2.703628 0.881392 0.000000 4 1 0 1.318902 -0.824041 0.887739 5 1 0 1.318902 -0.824041 -0.887739 6 35 0 -1.597171 -0.529353 0.000000 7 1 0 -0.086593 1.261244 0.890469 8 1 0 -0.086593 1.261244 -0.890469 --------------------------------------------------------------------- Rotational constants (GHZ): 28.8044565 0.9613221 0.9413186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 286.1378138804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.29D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199579/Gau-606368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999916 -0.000000 -0.000000 -0.012962 Ang= -1.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -3113.02241023 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025027 -0.000000000 -0.001105071 2 6 -0.002186043 0.000000000 0.000007634 3 17 0.001539550 -0.000000000 0.000351075 4 1 0.000181322 0.000221805 -0.000339161 5 1 0.000181322 -0.000221805 -0.000339161 6 35 -0.000124764 0.000000000 0.000420522 7 1 0.000191793 0.000125016 0.000502081 8 1 0.000191793 -0.000125016 0.000502081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186043 RMS 0.000635405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564215 RMS 0.000458859 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.03D-04 DEPred=-6.61D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 7.5231D-01 4.5895D-01 Trust test= 1.06D+00 RLast= 1.53D-01 DXMaxT set to 4.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04370 0.05393 0.05639 0.05652 Eigenvalues --- 0.14367 0.16000 0.16000 0.16012 0.17930 Eigenvalues --- 0.22280 0.23490 0.25141 0.30473 0.34810 Eigenvalues --- 0.34813 0.34813 0.34834 RFO step: Lambda=-2.85702264D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.01673. Iteration 1 RMS(Cart)= 0.00320781 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 ClnCor: largest displacement from symmetrization is 4.31D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84881 -0.00031 -0.00064 -0.00133 -0.00197 2.84684 R2 3.74839 -0.00003 0.00059 0.00098 0.00158 3.74997 R3 2.05090 -0.00000 -0.00005 -0.00007 -0.00012 2.05078 R4 2.05090 -0.00000 -0.00005 -0.00007 -0.00012 2.05078 R5 3.43239 0.00156 0.00075 0.00602 0.00677 3.43916 R6 2.05306 -0.00002 -0.00004 -0.00011 -0.00016 2.05290 R7 2.05306 -0.00002 -0.00004 -0.00011 -0.00016 2.05290 A1 1.90866 -0.00090 -0.00027 -0.00360 -0.00386 1.90479 A2 1.96568 -0.00045 0.00053 -0.00306 -0.00256 1.96312 A3 1.96568 -0.00045 0.00053 -0.00306 -0.00256 1.96312 A4 1.84568 0.00070 -0.00059 0.00396 0.00336 1.84904 A5 1.84568 0.00070 -0.00059 0.00396 0.00336 1.84904 A6 1.92454 0.00051 0.00030 0.00261 0.00287 1.92741 A7 1.90433 -0.00043 -0.00028 -0.00240 -0.00268 1.90165 A8 1.95846 -0.00030 0.00042 -0.00143 -0.00102 1.95743 A9 1.95846 -0.00030 0.00042 -0.00143 -0.00102 1.95743 A10 1.86240 0.00029 -0.00039 0.00039 -0.00000 1.86240 A11 1.86240 0.00029 -0.00039 0.00039 -0.00000 1.86240 A12 1.91277 0.00052 0.00016 0.00459 0.00474 1.91751 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08138 -0.00011 -0.00041 -0.00194 -0.00235 -1.08373 D3 1.08138 0.00011 0.00041 0.00194 0.00235 1.08373 D4 -1.09493 0.00002 -0.00058 0.00072 0.00012 -1.09481 D5 0.96528 -0.00009 -0.00099 -0.00122 -0.00223 0.96305 D6 3.12804 0.00013 -0.00018 0.00266 0.00247 3.13051 D7 1.09493 -0.00002 0.00058 -0.00072 -0.00012 1.09481 D8 -3.12804 -0.00013 0.00018 -0.00266 -0.00247 -3.13051 D9 -0.96528 0.00009 0.00099 0.00122 0.00223 -0.96305 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.006389 0.001800 NO RMS Displacement 0.003211 0.001200 NO Predicted change in Energy=-1.445663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025735 0.000000 0.020185 2 6 0 -0.017515 0.000000 1.526048 3 17 0 1.686027 0.000000 2.166422 4 1 0 -0.499999 0.889151 1.921995 5 1 0 -0.499999 -0.889151 1.921995 6 35 0 -1.829557 0.000000 -0.683897 7 1 0 0.496944 0.891306 -0.381375 8 1 0 0.496944 -0.891306 -0.381375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506484 0.000000 3 Cl 2.713466 1.819926 0.000000 4 H 2.164225 1.086350 2.372561 0.000000 5 H 2.164225 1.086350 2.372561 1.778303 0.000000 6 Br 1.984399 2.857858 4.525886 3.057611 3.057611 7 H 1.085226 2.167338 2.949510 2.509863 3.077245 8 H 1.085226 2.167338 2.949510 3.077245 2.509863 6 7 8 6 Br 0.000000 7 H 2.509691 0.000000 8 H 2.509691 1.782612 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.648567 0.000000 2 6 0 1.242623 -0.203127 0.000000 3 17 0 2.703374 0.882385 0.000000 4 1 0 1.314275 -0.823153 0.889151 5 1 0 1.314275 -0.823153 -0.889151 6 35 0 -1.596477 -0.530034 0.000000 7 1 0 -0.082477 1.262151 0.891306 8 1 0 -0.082477 1.262151 -0.891306 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7588786 0.9616937 0.9416545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 286.1287946727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.29D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199579/Gau-606368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000141 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') 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) = -3113.02242769 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153594 -0.000000000 -0.000873461 2 6 -0.001020286 0.000000000 0.000363094 3 17 0.000484020 -0.000000000 0.000158210 4 1 0.000164642 0.000026489 -0.000005742 5 1 0.000164642 -0.000026489 -0.000005742 6 35 0.000271621 -0.000000000 0.000226580 7 1 0.000044477 0.000034209 0.000068530 8 1 0.000044477 -0.000034209 0.000068530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020286 RMS 0.000317224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515772 RMS 0.000172140 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.45D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 7.7186D-01 3.9808D-02 Trust test= 1.21D+00 RLast= 1.33D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.04062 0.05132 0.05672 0.05680 Eigenvalues --- 0.13707 0.15704 0.16000 0.16000 0.18631 Eigenvalues --- 0.21135 0.22578 0.24532 0.32384 0.34813 Eigenvalues --- 0.34813 0.34823 0.34951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.71766561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47435 -0.47435 Iteration 1 RMS(Cart)= 0.00088663 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84684 0.00052 -0.00094 0.00283 0.00189 2.84874 R2 3.74997 -0.00033 0.00075 -0.00224 -0.00149 3.74848 R3 2.05078 0.00002 -0.00006 0.00009 0.00003 2.05081 R4 2.05078 0.00002 -0.00006 0.00009 0.00003 2.05081 R5 3.43916 0.00051 0.00321 0.00024 0.00346 3.44262 R6 2.05290 -0.00005 -0.00007 -0.00016 -0.00024 2.05266 R7 2.05290 -0.00005 -0.00007 -0.00016 -0.00024 2.05266 A1 1.90479 -0.00027 -0.00183 -0.00009 -0.00193 1.90287 A2 1.96312 -0.00005 -0.00121 0.00048 -0.00073 1.96239 A3 1.96312 -0.00005 -0.00121 0.00048 -0.00073 1.96239 A4 1.84904 0.00016 0.00160 -0.00027 0.00132 1.85036 A5 1.84904 0.00016 0.00160 -0.00027 0.00132 1.85036 A6 1.92741 0.00007 0.00136 -0.00043 0.00093 1.92834 A7 1.90165 -0.00010 -0.00127 -0.00014 -0.00141 1.90023 A8 1.95743 0.00004 -0.00049 0.00113 0.00064 1.95807 A9 1.95743 0.00004 -0.00049 0.00113 0.00064 1.95807 A10 1.86240 -0.00003 -0.00000 -0.00127 -0.00127 1.86113 A11 1.86240 -0.00003 -0.00000 -0.00127 -0.00127 1.86113 A12 1.91751 0.00006 0.00225 0.00017 0.00241 1.91992 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08373 -0.00008 -0.00111 -0.00098 -0.00209 -1.08582 D3 1.08373 0.00008 0.00111 0.00098 0.00209 1.08582 D4 -1.09481 -0.00001 0.00006 -0.00010 -0.00004 -1.09485 D5 0.96305 -0.00008 -0.00106 -0.00108 -0.00213 0.96092 D6 3.13051 0.00007 0.00117 0.00088 0.00205 3.13256 D7 1.09481 0.00001 -0.00006 0.00010 0.00004 1.09485 D8 -3.13051 -0.00007 -0.00117 -0.00088 -0.00205 -3.13256 D9 -0.96305 0.00008 0.00106 0.00108 0.00213 -0.96092 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.002966 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-2.859619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025731 0.000000 0.019121 2 6 0 -0.019084 0.000000 1.525941 3 17 0 1.686422 0.000000 2.166285 4 1 0 -0.499953 0.889800 1.922051 5 1 0 -0.499953 -0.889800 1.922051 6 35 0 -1.829458 0.000000 -0.682999 7 1 0 0.497437 0.891608 -0.381225 8 1 0 0.497437 -0.891608 -0.381225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507486 0.000000 3 Cl 2.714444 1.821755 0.000000 4 H 2.165462 1.086224 2.373105 0.000000 5 H 2.165462 1.086224 2.373105 1.779600 0.000000 6 Br 1.983608 2.856023 4.525465 3.057059 3.057059 7 H 1.085241 2.167728 2.949315 2.509954 3.077869 8 H 1.085241 2.167728 2.949315 3.077869 2.509954 6 7 8 6 Br 0.000000 7 H 2.510075 0.000000 8 H 2.510075 1.783215 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.649298 0.000000 2 6 0 1.241014 -0.206505 0.000000 3 17 0 2.704793 0.877996 0.000000 4 1 0 1.312545 -0.825392 0.889800 5 1 0 1.312545 -0.825392 -0.889800 6 35 0 -1.596929 -0.527357 -0.000000 7 1 0 -0.080064 1.262791 0.891608 8 1 0 -0.080064 1.262791 -0.891608 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7051086 0.9619787 0.9418819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 286.1338180997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.29D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199579/Gau-606368.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000825 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') 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) = -3113.02243072 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197603 0.000000000 -0.000038670 2 6 -0.000077882 0.000000000 -0.000032478 3 17 0.000062589 -0.000000000 0.000042658 4 1 0.000032791 -0.000024755 -0.000006531 5 1 0.000032791 0.000024755 -0.000006531 6 35 0.000120583 -0.000000000 0.000024517 7 1 0.000013366 -0.000014043 0.000008518 8 1 0.000013366 0.000014043 0.000008518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197603 RMS 0.000055113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121645 RMS 0.000033892 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.03D-06 DEPred=-2.86D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-03 DXNew= 7.7186D-01 2.4221D-02 Trust test= 1.06D+00 RLast= 8.07D-03 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.04118 0.04880 0.05687 0.05692 Eigenvalues --- 0.13342 0.15629 0.16000 0.16000 0.18669 Eigenvalues --- 0.21062 0.22511 0.24740 0.32604 0.34813 Eigenvalues --- 0.34813 0.34814 0.34980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.99999761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09245 -0.09742 0.00498 Iteration 1 RMS(Cart)= 0.00019333 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84874 -0.00000 0.00018 -0.00012 0.00006 2.84880 R2 3.74848 -0.00012 -0.00015 -0.00065 -0.00079 3.74768 R3 2.05081 -0.00001 0.00000 -0.00003 -0.00002 2.05079 R4 2.05081 -0.00001 0.00000 -0.00003 -0.00002 2.05079 R5 3.44262 0.00007 0.00029 0.00010 0.00039 3.44301 R6 2.05266 -0.00004 -0.00002 -0.00010 -0.00012 2.05255 R7 2.05266 -0.00004 -0.00002 -0.00010 -0.00012 2.05255 A1 1.90287 0.00006 -0.00016 0.00046 0.00030 1.90317 A2 1.96239 -0.00002 -0.00006 -0.00019 -0.00024 1.96214 A3 1.96239 -0.00002 -0.00006 -0.00019 -0.00024 1.96214 A4 1.85036 -0.00001 0.00011 0.00011 0.00021 1.85057 A5 1.85036 -0.00001 0.00011 0.00011 0.00021 1.85057 A6 1.92834 -0.00000 0.00007 -0.00024 -0.00017 1.92817 A7 1.90023 0.00004 -0.00012 0.00022 0.00010 1.90033 A8 1.95807 0.00000 0.00006 -0.00004 0.00003 1.95810 A9 1.95807 0.00000 0.00006 -0.00004 0.00003 1.95810 A10 1.86113 -0.00002 -0.00012 -0.00007 -0.00019 1.86094 A11 1.86113 -0.00002 -0.00012 -0.00007 -0.00019 1.86094 A12 1.91992 0.00000 0.00020 0.00000 0.00020 1.92012 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.08582 -0.00000 -0.00018 0.00003 -0.00015 -1.08598 D3 1.08582 0.00000 0.00018 -0.00003 0.00015 1.08598 D4 -1.09485 0.00001 -0.00000 0.00031 0.00031 -1.09454 D5 0.96092 0.00001 -0.00019 0.00034 0.00015 0.96107 D6 3.13256 0.00002 0.00018 0.00028 0.00046 3.13303 D7 1.09485 -0.00001 0.00000 -0.00031 -0.00031 1.09454 D8 -3.13256 -0.00002 -0.00018 -0.00028 -0.00046 -3.13303 D9 -0.96092 -0.00001 0.00019 -0.00034 -0.00015 -0.96107 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-9.998788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9836 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8218 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0262 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 112.4365 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.4365 -DE/DX = 0.0 ! ! A4 A(6,1,7) 106.018 -DE/DX = 0.0 ! ! A5 A(6,1,8) 106.018 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.4856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8754 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1892 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.1892 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.6347 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.6347 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0033 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.213 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.213 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -62.7303 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 55.0567 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 179.4827 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 62.7303 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -179.4827 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -55.0567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025731 0.000000 0.019121 2 6 0 -0.019084 -0.000000 1.525941 3 17 0 1.686422 0.000000 2.166285 4 1 0 -0.499953 0.889800 1.922051 5 1 0 -0.499953 -0.889800 1.922051 6 35 0 -1.829458 -0.000000 -0.682999 7 1 0 0.497437 0.891608 -0.381225 8 1 0 0.497437 -0.891608 -0.381225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507486 0.000000 3 Cl 2.714444 1.821755 0.000000 4 H 2.165462 1.086224 2.373105 0.000000 5 H 2.165462 1.086224 2.373105 1.779600 0.000000 6 Br 1.983608 2.856023 4.525465 3.057059 3.057059 7 H 1.085241 2.167728 2.949315 2.509954 3.077869 8 H 1.085241 2.167728 2.949315 3.077869 2.509954 6 7 8 6 Br 0.000000 7 H 2.510075 0.000000 8 H 2.510075 1.783215 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.649298 -0.000000 2 6 0 1.241014 -0.206505 -0.000000 3 17 0 2.704793 0.877996 -0.000000 4 1 0 1.312545 -0.825392 0.889800 5 1 0 1.312545 -0.825392 -0.889800 6 35 0 -1.596929 -0.527357 0.000000 7 1 0 -0.080064 1.262791 0.891608 8 1 0 -0.080064 1.262791 -0.891608 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7051086 0.9619787 0.9418819 ********************************************************************** 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') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82182-101.55577 -62.47620 -56.29604 -56.29209 Alpha occ. eigenvalues -- -56.29200 -10.25401 -10.24957 -9.46969 -8.69485 Alpha occ. eigenvalues -- -7.23424 -7.22463 -7.22435 -6.52602 -6.51337 Alpha occ. eigenvalues -- -6.51306 -2.63621 -2.63269 -2.63243 -2.62239 Alpha occ. eigenvalues -- -2.62238 -0.88161 -0.81927 -0.72795 -0.63947 Alpha occ. eigenvalues -- -0.51461 -0.45578 -0.45410 -0.42126 -0.38219 Alpha occ. eigenvalues -- -0.31993 -0.31606 -0.29752 -0.29526 Alpha virt. eigenvalues -- -0.04287 -0.01328 0.01242 0.02019 0.02914 Alpha virt. eigenvalues -- 0.03596 0.05479 0.06428 0.06782 0.06897 Alpha virt. eigenvalues -- 0.07300 0.09174 0.10010 0.10402 0.11359 Alpha virt. eigenvalues -- 0.13821 0.15077 0.15409 0.17570 0.18904 Alpha virt. eigenvalues -- 0.20538 0.21572 0.26719 0.31087 0.32578 Alpha virt. eigenvalues -- 0.33192 0.34470 0.36146 0.36524 0.39061 Alpha virt. eigenvalues -- 0.39937 0.40108 0.42177 0.42847 0.43878 Alpha virt. eigenvalues -- 0.44979 0.46029 0.48324 0.49930 0.50699 Alpha virt. eigenvalues -- 0.52120 0.56690 0.57673 0.60006 0.63278 Alpha virt. eigenvalues -- 0.66333 0.68286 0.73175 0.74669 0.75301 Alpha virt. eigenvalues -- 0.82867 0.84355 0.87626 0.87880 0.95217 Alpha virt. eigenvalues -- 1.03633 1.04999 1.13048 1.15056 1.21323 Alpha virt. eigenvalues -- 1.22581 1.25677 1.33696 1.59699 1.61731 Alpha virt. eigenvalues -- 1.74963 1.78802 1.78849 1.82207 1.83581 Alpha virt. eigenvalues -- 1.92876 1.92996 1.94760 1.96799 2.01787 Alpha virt. eigenvalues -- 2.11255 2.11562 2.14763 2.17858 2.21421 Alpha virt. eigenvalues -- 2.24007 2.29072 2.33118 2.33994 2.37012 Alpha virt. eigenvalues -- 2.38847 2.40515 2.43410 2.50666 2.52786 Alpha virt. eigenvalues -- 2.62905 2.66038 2.73670 2.77415 2.78419 Alpha virt. eigenvalues -- 2.98213 3.08399 3.17610 3.20648 3.21952 Alpha virt. eigenvalues -- 3.35698 3.38867 3.40968 3.42863 3.48106 Alpha virt. eigenvalues -- 3.51455 3.67281 3.80909 4.16024 4.16975 Alpha virt. eigenvalues -- 4.38227 6.18889 6.20392 6.25211 6.28286 Alpha virt. eigenvalues -- 6.32686 6.76504 7.55247 7.56805 7.70480 Alpha virt. eigenvalues -- 9.75654 23.80488 23.84108 25.88216 25.92863 Alpha virt. eigenvalues -- 26.91571 47.98269 215.74994 289.76074 289.77644 Alpha virt. eigenvalues -- 289.949291020.79040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051366 0.257291 -0.032736 -0.050257 -0.050257 0.237820 2 C 0.257291 5.137466 0.224064 0.417659 0.417659 -0.046497 3 Cl -0.032736 0.224064 16.883539 -0.044393 -0.044393 0.018259 4 H -0.050257 0.417659 -0.044393 0.551322 -0.038212 0.002981 5 H -0.050257 0.417659 -0.044393 -0.038212 0.551322 0.002981 6 Br 0.237820 -0.046497 0.018259 0.002981 0.002981 34.919122 7 H 0.420717 -0.038140 -0.000584 -0.007918 0.006654 -0.037913 8 H 0.420717 -0.038140 -0.000584 0.006654 -0.007918 -0.037913 7 8 1 C 0.420717 0.420717 2 C -0.038140 -0.038140 3 Cl -0.000584 -0.000584 4 H -0.007918 0.006654 5 H 0.006654 -0.007918 6 Br -0.037913 -0.037913 7 H 0.532569 -0.037243 8 H -0.037243 0.532569 Mulliken charges: 1 1 C -0.254662 2 C -0.331362 3 Cl -0.003174 4 H 0.162163 5 H 0.162163 6 Br -0.058841 7 H 0.161856 8 H 0.161856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069050 2 C -0.007036 3 Cl -0.003174 6 Br -0.058841 Electronic spatial extent (au): = 1030.5255 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0583 Y= -0.0157 Z= -0.0000 Tot= 0.0604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7062 YY= -44.0118 ZZ= -44.1015 XY= -2.3742 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4331 YY= 2.2614 ZZ= 2.1717 XY= -2.3742 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.7143 YYY= -12.6845 ZZZ= 0.0000 XYY= -14.4631 XXY= -10.3648 XXZ= -0.0000 XZZ= -12.3563 YZZ= -3.9700 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -981.2869 YYYY= -177.5377 ZZZZ= -65.7320 XXXY= -116.2570 XXXZ= -0.0000 YYYX= -128.7812 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -182.8635 XXZZ= -177.4048 YYZZ= -39.0860 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -47.1763 N-N= 2.861338180997D+02 E-N=-8.001573203231D+03 KE= 3.108736853034D+03 Symmetry A' KE= 2.682411390771D+03 Symmetry A" KE= 4.263254622633D+02 B after Tr= 0.009012 -0.000000 0.018334 Rot= 0.999993 0.000000 -0.003637 0.000000 Ang= -0.42 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Cl,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 Br,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50748623 B2=1.82175483 B3=1.08622353 B4=1.08622353 B5=1.98360766 B6=1.08524131 B7=1.08524131 A1=108.87544536 A2=112.18917809 A3=112.18917809 A4=109.02622699 A5=112.43651172 A6=112.43651172 D1=117.78702049 D2=-117.78702049 D3=180. D4=-62.73028101 D5=62.73028101 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H4Br1Cl1\ESSELMAN\19- Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4ClBr anti 1-bromo-2-c hloroethane\\0,1\C,0.0257308404,0.,0.0191213034\C,-0.0190841265,0.,1.5 259412482\Cl,1.6864216546,0.,2.1662854461\H,-0.4999530641,0.8898000184 ,1.9220505074\H,-0.4999530641,-0.8898000184,1.9220505074\Br,-1.8294583 865,0.,-0.6829985382\H,0.497437395,0.8916076862,-0.3812252372\H,0.4974 37395,-0.8916076862,-0.3812252372\\Version=ES64L-G16RevC.01\State=1-A' \HF=-3113.0224307\RMSD=4.182e-09\RMSF=5.511e-05\Dipole=-0.017631,0.,-0 .0159116\Quadrupole=-1.3957729,1.6145826,-0.2188097,0.,-2.993725,0.\PG =CS [SG(C2Br1Cl1),X(H4)]\\@ The archive entry for this job was punched. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 12:57:57 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199579/Gau-606368.chk" ------------------------------------ C2H4ClBr anti 1-bromo-2-chloroethane ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0257308404,0.,0.0191213034 C,0,-0.0190841265,0.,1.5259412482 Cl,0,1.6864216546,0.,2.1662854461 H,0,-0.4999530641,0.8898000184,1.9220505074 H,0,-0.4999530641,-0.8898000184,1.9220505074 Br,0,-1.8294583865,0.,-0.6829985382 H,0,0.497437395,0.8916076862,-0.3812252372 H,0,0.497437395,-0.8916076862,-0.3812252372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.9836 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0852 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8218 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.0262 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.4365 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 112.4365 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 106.018 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 106.018 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 110.4856 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8754 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.1892 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.1892 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.6347 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 106.6347 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.0033 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.213 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 62.213 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -62.7303 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 55.0567 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) 179.4827 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 62.7303 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) -179.4827 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -55.0567 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 0.025731 0.000000 0.019121 2 6 0 -0.019084 -0.000000 1.525941 3 17 0 1.686422 0.000000 2.166285 4 1 0 -0.499953 0.889800 1.922051 5 1 0 -0.499953 -0.889800 1.922051 6 35 0 -1.829458 -0.000000 -0.682999 7 1 0 0.497437 0.891608 -0.381225 8 1 0 0.497437 -0.891608 -0.381225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507486 0.000000 3 Cl 2.714444 1.821755 0.000000 4 H 2.165462 1.086224 2.373105 0.000000 5 H 2.165462 1.086224 2.373105 1.779600 0.000000 6 Br 1.983608 2.856023 4.525465 3.057059 3.057059 7 H 1.085241 2.167728 2.949315 2.509954 3.077869 8 H 1.085241 2.167728 2.949315 3.077869 2.509954 6 7 8 6 Br 0.000000 7 H 2.510075 0.000000 8 H 2.510075 1.783215 0.000000 Stoichiometry C2H4BrCl Framework group CS[SG(C2BrCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.649298 0.000000 2 6 0 1.241014 -0.206505 0.000000 3 17 0 2.704793 0.877996 0.000000 4 1 0 1.312545 -0.825392 0.889800 5 1 0 1.312545 -0.825392 -0.889800 6 35 0 -1.596929 -0.527357 -0.000000 7 1 0 -0.080064 1.262791 0.891608 8 1 0 -0.080064 1.262791 -0.891608 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7051086 0.9619787 0.9418819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 166 basis functions, 275 primitive gaussians, 176 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 286.1338180997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 166 RedAO= T EigKep= 1.29D-04 NBF= 112 54 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 112 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199579/Gau-606368.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') 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) = -3113.02243072 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.33735373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.14D-14 4.76D-09 XBig12= 7.06D+01 5.03D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.14D-14 4.76D-09 XBig12= 1.06D+01 7.73D-01. 21 vectors produced by pass 2 Test12= 2.14D-14 4.76D-09 XBig12= 3.41D-01 1.02D-01. 21 vectors produced by pass 3 Test12= 2.14D-14 4.76D-09 XBig12= 6.14D-03 1.46D-02. 21 vectors produced by pass 4 Test12= 2.14D-14 4.76D-09 XBig12= 2.19D-05 1.04D-03. 20 vectors produced by pass 5 Test12= 2.14D-14 4.76D-09 XBig12= 5.33D-08 3.11D-05. 7 vectors produced by pass 6 Test12= 2.14D-14 4.76D-09 XBig12= 8.97D-11 1.83D-06. 3 vectors produced by pass 7 Test12= 2.14D-14 4.76D-09 XBig12= 1.75D-13 7.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 135 with 21 vectors. Isotropic polarizability for W= 0.000000 61.53 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') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82182-101.55577 -62.47620 -56.29604 -56.29209 Alpha occ. eigenvalues -- -56.29200 -10.25401 -10.24957 -9.46969 -8.69485 Alpha occ. eigenvalues -- -7.23424 -7.22463 -7.22435 -6.52602 -6.51337 Alpha occ. eigenvalues -- -6.51306 -2.63621 -2.63269 -2.63243 -2.62239 Alpha occ. eigenvalues -- -2.62238 -0.88161 -0.81927 -0.72795 -0.63947 Alpha occ. eigenvalues -- -0.51461 -0.45578 -0.45410 -0.42126 -0.38219 Alpha occ. eigenvalues -- -0.31993 -0.31606 -0.29752 -0.29526 Alpha virt. eigenvalues -- -0.04287 -0.01328 0.01242 0.02019 0.02914 Alpha virt. eigenvalues -- 0.03596 0.05479 0.06428 0.06782 0.06897 Alpha virt. eigenvalues -- 0.07300 0.09174 0.10010 0.10402 0.11359 Alpha virt. eigenvalues -- 0.13821 0.15077 0.15409 0.17570 0.18904 Alpha virt. eigenvalues -- 0.20538 0.21572 0.26719 0.31087 0.32578 Alpha virt. eigenvalues -- 0.33192 0.34470 0.36146 0.36524 0.39061 Alpha virt. eigenvalues -- 0.39937 0.40108 0.42177 0.42847 0.43878 Alpha virt. eigenvalues -- 0.44979 0.46029 0.48324 0.49930 0.50699 Alpha virt. eigenvalues -- 0.52120 0.56690 0.57673 0.60006 0.63278 Alpha virt. eigenvalues -- 0.66333 0.68286 0.73175 0.74669 0.75301 Alpha virt. eigenvalues -- 0.82867 0.84355 0.87626 0.87880 0.95217 Alpha virt. eigenvalues -- 1.03633 1.04999 1.13048 1.15056 1.21323 Alpha virt. eigenvalues -- 1.22581 1.25677 1.33696 1.59699 1.61731 Alpha virt. eigenvalues -- 1.74963 1.78802 1.78849 1.82207 1.83581 Alpha virt. eigenvalues -- 1.92876 1.92996 1.94760 1.96799 2.01787 Alpha virt. eigenvalues -- 2.11255 2.11562 2.14763 2.17858 2.21421 Alpha virt. eigenvalues -- 2.24007 2.29072 2.33118 2.33994 2.37012 Alpha virt. eigenvalues -- 2.38847 2.40515 2.43410 2.50666 2.52786 Alpha virt. eigenvalues -- 2.62905 2.66038 2.73670 2.77415 2.78419 Alpha virt. eigenvalues -- 2.98213 3.08399 3.17610 3.20648 3.21952 Alpha virt. eigenvalues -- 3.35698 3.38867 3.40968 3.42863 3.48106 Alpha virt. eigenvalues -- 3.51455 3.67281 3.80909 4.16024 4.16975 Alpha virt. eigenvalues -- 4.38227 6.18889 6.20392 6.25211 6.28286 Alpha virt. eigenvalues -- 6.32686 6.76504 7.55247 7.56805 7.70480 Alpha virt. eigenvalues -- 9.75654 23.80488 23.84108 25.88216 25.92863 Alpha virt. eigenvalues -- 26.91571 47.98269 215.74994 289.76074 289.77644 Alpha virt. eigenvalues -- 289.949291020.79040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051366 0.257291 -0.032736 -0.050257 -0.050257 0.237820 2 C 0.257291 5.137465 0.224064 0.417659 0.417659 -0.046497 3 Cl -0.032736 0.224064 16.883539 -0.044393 -0.044393 0.018259 4 H -0.050257 0.417659 -0.044393 0.551322 -0.038212 0.002981 5 H -0.050257 0.417659 -0.044393 -0.038212 0.551322 0.002981 6 Br 0.237820 -0.046497 0.018259 0.002981 0.002981 34.919122 7 H 0.420717 -0.038140 -0.000584 -0.007918 0.006654 -0.037913 8 H 0.420717 -0.038140 -0.000584 0.006654 -0.007918 -0.037913 7 8 1 C 0.420717 0.420717 2 C -0.038140 -0.038140 3 Cl -0.000584 -0.000584 4 H -0.007918 0.006654 5 H 0.006654 -0.007918 6 Br -0.037913 -0.037913 7 H 0.532569 -0.037243 8 H -0.037243 0.532569 Mulliken charges: 1 1 C -0.254662 2 C -0.331362 3 Cl -0.003174 4 H 0.162163 5 H 0.162163 6 Br -0.058841 7 H 0.161856 8 H 0.161856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069050 2 C -0.007036 3 Cl -0.003174 6 Br -0.058841 APT charges: 1 1 C 0.300233 2 C 0.366063 3 Cl -0.373399 4 H -0.000636 5 H -0.000636 6 Br -0.285932 7 H -0.002847 8 H -0.002847 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.294540 2 C 0.364792 3 Cl -0.373399 6 Br -0.285932 Electronic spatial extent (au): = 1030.5255 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0583 Y= -0.0157 Z= 0.0000 Tot= 0.0604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7062 YY= -44.0118 ZZ= -44.1015 XY= -2.3742 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4331 YY= 2.2614 ZZ= 2.1717 XY= -2.3742 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.7143 YYY= -12.6845 ZZZ= -0.0000 XYY= -14.4631 XXY= -10.3648 XXZ= -0.0000 XZZ= -12.3563 YZZ= -3.9700 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -981.2869 YYYY= -177.5377 ZZZZ= -65.7320 XXXY= -116.2570 XXXZ= -0.0000 YYYX= -128.7812 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.8635 XXZZ= -177.4048 YYZZ= -39.0860 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -47.1763 N-N= 2.861338180997D+02 E-N=-8.001573207324D+03 KE= 3.108736854664D+03 Symmetry A' KE= 2.682411391837D+03 Symmetry A" KE= 4.263254628270D+02 Exact polarizability: 82.451 13.573 55.115 0.000 -0.000 47.011 Approx polarizability: 112.994 21.927 86.106 -0.000 0.000 72.147 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0101 -0.0062 0.0092 2.2349 2.9750 13.7453 Low frequencies --- 108.7433 192.2852 241.8953 Diagonal vibrational polarizability: 9.9402445 3.0693052 12.8942314 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 -- 108.7427 192.2852 241.8953 Red. masses -- 4.0562 5.2751 18.6082 Frc consts -- 0.0283 0.1149 0.6415 IR Inten -- 5.5789 7.0265 0.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.31 -0.20 0.32 0.00 -0.09 0.13 -0.00 2 6 0.00 -0.00 0.32 -0.25 0.25 0.00 0.14 0.35 -0.00 3 17 0.00 0.00 -0.14 0.00 -0.14 -0.00 0.54 0.06 0.00 4 1 0.13 0.17 0.42 -0.38 0.22 -0.01 0.17 0.34 -0.01 5 1 -0.13 -0.17 0.42 -0.38 0.22 0.01 0.17 0.34 0.01 6 35 -0.00 0.00 -0.06 0.08 -0.04 -0.00 -0.25 -0.11 0.00 7 1 -0.10 -0.11 0.38 -0.26 0.30 0.01 -0.28 0.09 0.01 8 1 0.10 0.11 0.38 -0.26 0.30 -0.01 -0.28 0.09 -0.01 4 5 6 A' A' A" Frequencies -- 613.7207 710.6174 769.6510 Red. masses -- 6.4407 5.8669 1.1058 Frc consts -- 1.4293 1.7455 0.3859 IR Inten -- 70.1019 29.1979 3.1861 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.39 0.00 -0.10 -0.17 0.00 0.00 0.00 0.07 2 6 0.17 0.05 0.00 0.39 0.40 0.00 -0.00 -0.00 0.06 3 17 -0.11 -0.05 -0.00 -0.12 -0.12 0.00 0.00 0.00 -0.01 4 1 0.01 0.04 0.00 0.37 0.30 -0.06 0.15 -0.39 -0.23 5 1 0.01 0.04 -0.00 0.37 0.30 0.06 -0.15 0.39 -0.23 6 35 -0.06 -0.06 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 7 1 0.43 0.32 0.05 -0.25 -0.14 -0.04 -0.11 0.45 -0.24 8 1 0.43 0.32 -0.05 -0.25 -0.14 0.04 0.11 -0.45 -0.24 7 8 9 A" A' A" Frequencies -- 970.2950 1059.8375 1120.7574 Red. masses -- 1.2966 4.2839 1.0477 Frc consts -- 0.7192 2.8351 0.7753 IR Inten -- 0.1807 0.9351 2.1349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 0.28 -0.26 0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.11 -0.28 0.26 -0.00 0.00 -0.00 -0.05 3 17 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 4 1 -0.16 -0.39 -0.14 -0.31 0.29 0.01 0.49 0.19 0.03 5 1 0.16 0.39 -0.14 -0.31 0.29 -0.01 -0.49 -0.19 0.03 6 35 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.37 -0.37 0.11 0.29 -0.29 0.01 -0.47 -0.06 -0.02 8 1 0.37 0.37 0.11 0.29 -0.29 -0.01 0.47 0.06 -0.02 10 11 12 A' A" A' Frequencies -- 1223.0687 1291.3610 1307.1842 Red. masses -- 1.1422 1.1826 1.2074 Frc consts -- 1.0067 1.1619 1.2156 IR Inten -- 44.0984 0.0554 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 -0.00 -0.00 -0.09 0.07 0.04 -0.00 2 6 -0.05 0.02 0.00 0.00 0.00 0.09 -0.11 -0.03 0.00 3 17 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 1 0.34 0.08 0.01 0.50 -0.13 -0.05 0.59 0.16 0.06 5 1 0.34 0.08 -0.01 -0.50 0.13 -0.05 0.59 0.16 -0.06 6 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.59 0.16 -0.04 0.44 -0.16 0.06 -0.31 -0.12 0.06 8 1 0.59 0.16 0.04 -0.44 0.16 0.06 -0.31 -0.12 -0.06 13 14 15 A' A' A' Frequencies -- 1488.3887 1492.7229 3100.7963 Red. masses -- 1.1017 1.1013 1.0568 Frc consts -- 1.4379 1.4459 5.9867 IR Inten -- 5.6592 2.2695 1.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.02 0.01 -0.00 0.01 -0.02 0.00 2 6 -0.01 -0.02 -0.00 0.04 -0.08 0.00 -0.01 0.06 -0.00 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.01 0.13 0.10 -0.15 0.53 0.41 0.05 -0.36 0.55 5 1 0.01 0.13 -0.10 -0.15 0.53 -0.41 0.05 -0.36 -0.55 6 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.16 0.52 -0.41 0.06 -0.11 0.09 -0.02 0.14 0.21 8 1 -0.16 0.52 0.41 0.06 -0.11 -0.09 -0.02 0.14 -0.21 16 17 18 A' A" A" Frequencies -- 3113.9680 3157.5050 3185.1277 Red. masses -- 1.0557 1.1121 1.1133 Frc consts -- 6.0312 6.5326 6.6542 IR Inten -- 5.1057 0.3005 0.1897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.09 2 6 0.00 -0.02 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.05 3 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 -0.02 0.14 -0.21 0.05 -0.35 0.50 0.03 -0.19 0.28 5 1 -0.02 0.14 0.21 -0.05 0.35 0.50 -0.03 0.19 0.28 6 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.06 0.36 0.55 0.03 -0.19 -0.28 -0.06 0.35 0.51 8 1 -0.06 0.36 -0.55 -0.03 0.19 -0.28 0.06 -0.35 0.51 ------------------- - 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 17 and mass 34.96885 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 35 and mass 78.91834 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 141.91849 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 62.871778 1876.071874 1916.101344 X 0.955177 -0.296037 0.000000 Y 0.296037 0.955177 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.37763 0.04617 0.04520 Rotational constants (GHZ): 28.70511 0.96198 0.94188 Zero-point vibrational energy 150418.0 (Joules/Mol) 35.95076 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 156.46 276.66 348.03 883.01 1022.42 (Kelvin) 1107.36 1396.04 1524.87 1612.52 1759.72 1857.98 1880.75 2141.46 2147.70 4461.35 4480.31 4542.95 4582.69 Zero-point correction= 0.057291 (Hartree/Particle) Thermal correction to Energy= 0.062403 Thermal correction to Enthalpy= 0.063347 Thermal correction to Gibbs Free Energy= 0.027109 Sum of electronic and zero-point Energies= -3112.965140 Sum of electronic and thermal Energies= -3112.960028 Sum of electronic and thermal Enthalpies= -3112.959084 Sum of electronic and thermal Free Energies= -3112.995322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.158 15.677 76.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.762 Rotational 0.889 2.981 26.916 Vibrational 37.381 9.715 8.593 Vibration 1 0.606 1.942 3.291 Vibration 2 0.634 1.851 2.206 Vibration 3 0.658 1.776 1.789 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.339598D-12 -12.469035 -28.711013 Total V=0 0.763940D+14 13.883059 31.966925 Vib (Bot) 0.300293D-25 -25.522454 -58.767623 Vib (Bot) 1 0.188395D+01 0.275070 0.633371 Vib (Bot) 2 0.103998D+01 0.017025 0.039202 Vib (Bot) 3 0.809899D+00 -0.091569 -0.210846 Vib (Bot) 4 0.239863D+00 -0.620038 -1.427689 Vib (V=0) 0.675522D+01 0.829639 1.910315 Vib (V=0) 1 0.244917D+01 0.389019 0.895750 Vib (V=0) 2 0.165393D+01 0.218518 0.503156 Vib (V=0) 3 0.145181D+01 0.161909 0.372809 Vib (V=0) 4 0.105456D+01 0.023070 0.053121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.664527D+08 7.822512 18.012000 Rotational 0.170180D+06 5.230907 12.044610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197584 0.000000000 -0.000038638 2 6 -0.000077878 -0.000000000 -0.000032466 3 17 0.000062577 0.000000000 0.000042648 4 1 0.000032793 -0.000024763 -0.000006538 5 1 0.000032793 0.000024763 -0.000006538 6 35 0.000120568 -0.000000000 0.000024505 7 1 0.000013365 -0.000014040 0.000008514 8 1 0.000013365 0.000014040 0.000008514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197584 RMS 0.000055107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121627 RMS 0.000033889 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 --- 0.00364 0.03826 0.04155 0.05488 0.06049 Eigenvalues --- 0.11772 0.12143 0.12301 0.16105 0.16825 Eigenvalues --- 0.16942 0.19632 0.23234 0.30894 0.34476 Eigenvalues --- 0.34806 0.35109 0.35317 Angle between quadratic step and forces= 39.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030490 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.30D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84874 -0.00000 0.00000 0.00001 0.00001 2.84874 R2 3.74848 -0.00012 0.00000 -0.00110 -0.00110 3.74737 R3 2.05081 -0.00001 0.00000 0.00000 0.00000 2.05081 R4 2.05081 -0.00001 0.00000 0.00000 0.00000 2.05081 R5 3.44262 0.00007 0.00000 0.00046 0.00046 3.44308 R6 2.05266 -0.00004 0.00000 -0.00011 -0.00011 2.05255 R7 2.05266 -0.00004 0.00000 -0.00011 -0.00011 2.05255 A1 1.90287 0.00006 0.00000 0.00052 0.00052 1.90339 A2 1.96239 -0.00002 0.00000 -0.00029 -0.00029 1.96210 A3 1.96239 -0.00002 0.00000 -0.00029 -0.00029 1.96210 A4 1.85036 -0.00001 0.00000 0.00027 0.00027 1.85063 A5 1.85036 -0.00001 0.00000 0.00027 0.00027 1.85063 A6 1.92834 -0.00000 0.00000 -0.00039 -0.00039 1.92795 A7 1.90023 0.00004 0.00000 0.00012 0.00012 1.90035 A8 1.95807 0.00000 0.00000 0.00012 0.00012 1.95820 A9 1.95807 0.00000 0.00000 0.00012 0.00012 1.95820 A10 1.86113 -0.00002 0.00000 -0.00028 -0.00028 1.86085 A11 1.86113 -0.00002 0.00000 -0.00028 -0.00028 1.86085 A12 1.91992 0.00000 0.00000 0.00015 0.00015 1.92007 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08582 -0.00000 0.00000 -0.00020 -0.00020 -1.08602 D3 1.08582 0.00000 0.00000 0.00020 0.00020 1.08602 D4 -1.09485 0.00001 0.00000 0.00049 0.00049 -1.09436 D5 0.96092 0.00001 0.00000 0.00030 0.00030 0.96122 D6 3.13256 0.00002 0.00000 0.00069 0.00069 3.13325 D7 1.09485 -0.00001 0.00000 -0.00049 -0.00049 1.09436 D8 -3.13256 -0.00002 0.00000 -0.00069 -0.00069 -3.13325 D9 -0.96092 -0.00001 0.00000 -0.00030 -0.00030 -0.96122 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.405066D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9836 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8218 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0262 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 112.4365 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.4365 -DE/DX = 0.0 ! ! A4 A(6,1,7) 106.018 -DE/DX = 0.0 ! ! A5 A(6,1,8) 106.018 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.4856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8754 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1892 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.1892 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.6347 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.6347 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0033 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.213 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.213 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -62.7303 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 55.0567 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 179.4827 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 62.7303 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -179.4827 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -55.0567 -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 0.237486D-01 0.603630D-01 0.201349D+00 x -0.176306D-01 -0.448125D-01 -0.149478D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.159110D-01 -0.404418D-01 -0.134899D+00 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 0.615258D+02 0.911719D+01 0.101442D+02 aniso 0.398389D+02 0.590352D+01 0.656855D+01 xx 0.755518D+02 0.111956D+02 0.124568D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.470111D+02 0.696632D+01 0.775108D+01 zx 0.180340D+02 0.267236D+01 0.297340D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.620146D+02 0.918961D+01 0.102248D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00575178 -0.00000000 -0.06030673 6 -2.16490541 -0.00000000 -1.90517658 17 -0.90395340 -0.00000000 -5.10855240 1 -3.32942137 -1.68147834 -1.73206775 1 -3.32942137 1.68147834 -1.73206775 35 -1.35804500 0.00000000 3.43127239 1 1.16461201 -1.68489434 -0.21519695 1 1.16461201 1.68489434 -0.21519695 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.237486D-01 0.603630D-01 0.201349D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.237486D-01 0.603630D-01 0.201349D+00 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 0.615258D+02 0.911719D+01 0.101442D+02 aniso 0.398389D+02 0.590352D+01 0.656855D+01 xx 0.501515D+02 0.743169D+01 0.826887D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.470111D+02 0.696632D+01 0.775108D+01 zx -0.488888D+01 -0.724457D+00 -0.806067D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.874148D+02 0.129535D+02 0.144128D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H4Br1Cl1\ESSELMAN\19- Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C2H4ClBr anti 1-bromo-2-chloroethane\\0,1\C,0.0257308 404,0.,0.0191213034\C,-0.0190841265,0.,1.5259412482\Cl,1.6864216546,0. ,2.1662854461\H,-0.4999530641,0.8898000184,1.9220505074\H,-0.499953064 1,-0.8898000184,1.9220505074\Br,-1.8294583865,0.,-0.6829985382\H,0.497 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Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 2 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 55.8 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 13:00:53 2025.