Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385854/Gau-946176.inp" -scrdir="/scratch/webmo-1704971/385854/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 946179. 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 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #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; -------------------------- C2H2NCl chloroacetonitrile -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.50643 0.3198 0. N 2.66618 0.56601 0. H -0.24871 -0.57808 0.88998 H -0.56882 0.92981 0. Cl -0.40159 -0.93341 -1.43703 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(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.76 estimate D2E/DX2 ! ! R5 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 L(1,2,3,6,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 120.0 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= 27 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 1.506429 0.319801 0.000000 3 7 0 2.666183 0.566005 0.000000 4 1 0 -0.248709 -0.578080 0.889981 5 1 0 -0.568820 0.929809 0.000000 6 17 0 -0.401586 -0.933414 -1.437034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.725600 1.185600 0.000000 4 H 1.090000 2.163046 3.255395 0.000000 5 H 1.090000 2.163046 3.255395 1.779963 0.000000 6 Cl 1.760000 2.697431 3.704664 2.358948 2.358948 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.715294 -0.463663 0.000000 2 6 0 -0.715294 1.076337 0.000000 3 7 0 -0.715294 2.261937 0.000000 4 1 0 -1.229125 -0.826996 0.889981 5 1 0 -1.229125 -0.826996 -0.889981 6 17 0 0.944050 -1.050330 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7687053 3.0907643 2.7832008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 125.9090557965 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 6.36D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=51518465. 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) = -592.403346905 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0031 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58046 -14.34598 -10.30389 -10.24678 -9.49495 Alpha occ. eigenvalues -- -7.26021 -7.24936 -7.24918 -0.92850 -0.89978 Alpha occ. eigenvalues -- -0.74461 -0.55289 -0.51574 -0.47910 -0.39362 Alpha occ. eigenvalues -- -0.36119 -0.35844 -0.33680 -0.33465 Alpha virt. eigenvalues -- -0.04692 -0.02015 -0.00617 0.02860 0.03419 Alpha virt. eigenvalues -- 0.03639 0.04884 0.06392 0.08355 0.08476 Alpha virt. eigenvalues -- 0.08793 0.08794 0.10202 0.12582 0.14307 Alpha virt. eigenvalues -- 0.16363 0.17001 0.20318 0.21233 0.23267 Alpha virt. eigenvalues -- 0.24070 0.26992 0.34822 0.37157 0.38599 Alpha virt. eigenvalues -- 0.40216 0.42024 0.42579 0.44289 0.45572 Alpha virt. eigenvalues -- 0.50120 0.51827 0.54250 0.57999 0.59444 Alpha virt. eigenvalues -- 0.62776 0.63016 0.64276 0.64984 0.67981 Alpha virt. eigenvalues -- 0.72433 0.76541 0.80617 0.84657 0.84854 Alpha virt. eigenvalues -- 0.87101 0.91812 0.94141 1.01419 1.04219 Alpha virt. eigenvalues -- 1.15792 1.16820 1.20529 1.23373 1.25270 Alpha virt. eigenvalues -- 1.29278 1.36936 1.58221 1.70131 1.72751 Alpha virt. eigenvalues -- 1.78930 1.92882 2.01537 2.07197 2.11999 Alpha virt. eigenvalues -- 2.12737 2.25484 2.31072 2.32161 2.35987 Alpha virt. eigenvalues -- 2.36724 2.39750 2.48226 2.48518 2.60730 Alpha virt. eigenvalues -- 2.71078 2.77770 2.80538 2.83686 3.03719 Alpha virt. eigenvalues -- 3.09767 3.23985 3.25577 3.27062 3.29199 Alpha virt. eigenvalues -- 3.33278 3.41584 3.42744 3.48798 3.62199 Alpha virt. eigenvalues -- 3.68130 3.97003 4.00143 4.02896 4.17634 Alpha virt. eigenvalues -- 4.56438 4.78070 4.78191 5.07336 5.07423 Alpha virt. eigenvalues -- 5.53260 9.72350 23.79518 23.99839 25.85973 Alpha virt. eigenvalues -- 25.93181 26.92245 35.70498 215.71631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203740 -0.125842 0.103587 0.443357 0.443357 0.280542 2 C -0.125842 5.721334 0.435455 -0.079938 -0.079938 -0.043853 3 N 0.103587 0.435455 6.690738 0.000761 0.000761 -0.000251 4 H 0.443357 -0.079938 0.000761 0.539319 -0.040741 -0.044144 5 H 0.443357 -0.079938 0.000761 -0.040741 0.539319 -0.044144 6 Cl 0.280542 -0.043853 -0.000251 -0.044144 -0.044144 16.807609 Mulliken charges: 1 1 C -0.348741 2 C 0.172782 3 N -0.231053 4 H 0.181385 5 H 0.181385 6 Cl 0.044241 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014030 2 C 0.172782 3 N -0.231053 6 Cl 0.044241 Electronic spatial extent (au): = 406.5937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2828 Y= -3.2453 Z= -0.0000 Tot= 3.4896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6910 YY= -38.7465 ZZ= -29.5993 XY= 3.4743 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6546 YY= -6.4009 ZZ= 2.7463 XY= 3.4743 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3710 YYY= -27.4783 ZZZ= -0.0000 XYY= 6.6264 XXY= -7.2379 XXZ= -0.0000 XZZ= -0.7931 YZZ= -3.2286 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.7592 YYYY= -410.1060 ZZZZ= -38.7121 XXXY= 67.9447 XXXZ= 0.0000 YYYX= 85.8986 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -86.4772 XXZZ= -32.2882 YYZZ= -65.3732 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 25.5443 N-N= 1.259090557965D+02 E-N=-1.653039085064D+03 KE= 5.905478213671D+02 Symmetry A' KE= 5.397251488648D+02 Symmetry A" KE= 5.082267250229D+01 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 0.040151909 0.014801267 0.010635751 2 6 0.036370539 0.009623562 0.003223295 3 7 -0.074499543 -0.015753670 0.000104836 4 1 0.001963969 0.000359979 -0.001458325 5 1 0.002208882 -0.000793690 -0.000777410 6 17 -0.006195756 -0.008237448 -0.011728147 ------------------------------------------------------------------- Cartesian Forces: Max 0.074499543 RMS 0.022882042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076146954 RMS 0.021150721 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28519 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.29539 R5 0.00000 0.00000 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00235 D2 0.00000 0.00000 0.00000 0.00000 0.00238 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00238 D4 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.05087 0.05887 0.09447 Eigenvalues --- 0.16000 0.20842 0.28519 0.29539 0.34813 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-1.12974487D-02 EMin= 4.52788142D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05154177 RMS(Int)= 0.00031029 Iteration 2 RMS(Cart)= 0.00031790 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001875 ClnCor: largest displacement from symmetrization is 1.42D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03857 0.00000 -0.13009 -0.13009 2.78009 R2 2.05980 -0.00183 0.00000 -0.00509 -0.00480 2.05500 R3 2.05980 -0.00183 0.00000 -0.00509 -0.00480 2.05500 R4 3.32592 0.01536 0.00000 0.05008 0.05008 3.37600 R5 2.24046 -0.07615 0.00000 -0.06707 -0.06707 2.17339 A1 1.91063 -0.00178 0.00000 -0.01463 -0.01485 1.89579 A2 1.91063 -0.00257 0.00000 -0.01564 -0.01485 1.89579 A3 1.91063 0.00683 0.00000 0.03281 0.03283 1.94347 A4 1.91063 0.00177 0.00000 0.00697 0.00665 1.91728 A5 1.91063 -0.00234 0.00000 -0.00479 -0.00491 1.90573 A6 1.91063 -0.00191 0.00000 -0.00473 -0.00491 1.90573 A7 3.14159 0.00027 0.00000 0.00481 0.00481 3.14640 A8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D1 -2.09440 0.00267 0.00000 0.02322 0.02308 -2.07131 D2 2.09440 0.00057 0.00000 -0.00075 -0.00108 2.09332 D3 -2.09440 0.00013 0.00000 0.00196 0.00108 -2.09332 D4 2.09440 -0.00044 0.00000 0.00272 0.00215 2.09655 Item Value Threshold Converged? Maximum Force 0.076147 0.000450 NO RMS Force 0.021151 0.000300 NO Maximum Displacement 0.135757 0.001800 NO RMS Displacement 0.051421 0.001200 NO Predicted change in Energy=-5.796079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033072 0.004121 -0.004913 2 6 0 1.470912 0.315281 0.005118 3 7 0 2.594344 0.561229 0.017746 4 1 0 -0.204179 -0.570021 0.887635 5 1 0 -0.524292 0.937881 -0.002354 6 17 0 -0.417096 -0.944513 -1.450259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471158 0.000000 3 N 2.621259 1.150108 0.000000 4 H 1.087460 2.090101 3.141363 0.000000 5 H 1.087460 2.090101 3.141363 1.779977 0.000000 6 Cl 1.786500 2.696252 3.673019 2.377252 2.377252 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.823039 -0.000000 2 6 0 -1.279832 -0.097548 0.000000 3 7 0 -2.283081 0.464803 0.000000 4 1 0 0.045862 -1.446244 0.889989 5 1 0 0.045862 -1.446244 -0.889989 6 17 0 1.386402 0.303670 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0659440 3.1302519 2.8325433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 127.2312232512 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 4.91D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385854/Gau-946179.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.864283 -0.000000 0.000000 -0.503006 Ang= -60.40 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") 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') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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 symmetry-blocked form, NReq=51518465. 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) = -592.409876308 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0028 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 0.014544754 0.006874411 0.006415776 2 6 -0.005447705 -0.002017530 -0.001458843 3 7 -0.001403730 0.000035243 0.000564610 4 1 -0.002415708 -0.001220329 -0.000778784 5 1 -0.002491228 -0.000864592 -0.000988746 6 17 -0.002786383 -0.002807204 -0.003754013 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544754 RMS 0.004617213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121718 RMS 0.002486182 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.53D-03 DEPred=-5.80D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8513D-01 Trust test= 1.13D+00 RLast= 1.62D-01 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25875 R2 0.00178 0.34843 R3 0.00178 0.00030 0.34843 R4 0.01811 -0.00014 -0.00014 0.28573 R5 -0.01956 0.00618 0.00618 0.02580 1.16558 A1 -0.00024 0.00022 0.00022 0.00069 0.00221 A2 0.00408 0.00055 0.00055 -0.00070 0.01248 A3 0.01120 0.00001 0.00001 -0.00573 0.01705 A4 0.00019 -0.00009 -0.00009 -0.00034 -0.00079 A5 -0.00137 -0.00002 -0.00002 0.00065 -0.00235 A6 -0.00377 -0.00020 -0.00020 0.00142 -0.00805 A7 0.00445 0.00031 0.00031 -0.00149 0.01033 A8 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 -0.01451 -0.00110 -0.00110 0.00466 -0.03457 D2 0.00007 0.00001 0.00001 -0.00002 0.00017 D3 -0.00389 -0.00029 -0.00029 0.00125 -0.00924 D4 -0.00396 -0.00030 -0.00030 0.00127 -0.00942 A1 A2 A3 A4 A5 A1 0.16010 A2 0.00044 0.16097 A3 0.00047 -0.00025 0.24663 A4 -0.00004 -0.00019 -0.00023 0.16001 A5 -0.00007 -0.00001 0.00037 0.00003 0.15996 A6 -0.00026 -0.00031 0.00077 0.00011 -0.00007 A7 0.00034 0.00050 -0.00078 -0.00015 0.00006 A8 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D1 -0.00115 -0.00179 0.00241 0.00050 -0.00019 D2 0.00001 0.00001 -0.00001 -0.00000 0.00000 D3 -0.00031 -0.00048 0.00065 0.00013 -0.00005 D4 -0.00031 -0.00049 0.00066 0.00014 -0.00005 A6 A7 A8 D1 D2 A6 0.15996 A7 -0.00003 0.04541 A8 -0.00000 0.00000 0.04528 D1 0.00017 -0.00055 0.00000 0.00453 D2 -0.00000 0.00000 -0.00000 -0.00001 0.00238 D3 0.00004 -0.00015 0.00000 0.00058 -0.00000 D4 0.00005 -0.00015 0.00000 0.00059 -0.00000 D3 D4 D3 0.00253 D4 0.00016 0.00254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04519 0.04528 0.05028 0.05866 0.09551 Eigenvalues --- 0.15983 0.20484 0.25200 0.29461 0.34813 Eigenvalues --- 0.34873 1.16805 RFO step: Lambda=-5.42022382D-04 EMin= 4.51896838D-02 Quartic linear search produced a step of 0.10925. Iteration 1 RMS(Cart)= 0.01527449 RMS(Int)= 0.00039528 Iteration 2 RMS(Cart)= 0.00027807 RMS(Int)= 0.00024829 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024829 ClnCor: largest displacement from symmetrization is 2.24D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78009 -0.00712 -0.01421 -0.01610 -0.03031 2.74977 R2 2.05500 0.00053 -0.00052 0.00213 0.00165 2.05665 R3 2.05500 0.00053 -0.00052 0.00213 0.00165 2.05665 R4 3.37600 0.00523 0.00547 0.01521 0.02068 3.39668 R5 2.17339 -0.00136 -0.00733 0.00318 -0.00415 2.16924 A1 1.89579 0.00070 -0.00162 0.02337 0.02176 1.91755 A2 1.89579 0.00129 -0.00162 0.02320 0.02176 1.91755 A3 1.94347 0.00157 0.00359 0.00507 0.00876 1.95222 A4 1.91728 0.00068 0.00073 -0.00656 -0.00663 1.91065 A5 1.90573 -0.00193 -0.00054 -0.02241 -0.02323 1.88249 A6 1.90573 -0.00227 -0.00054 -0.02239 -0.02323 1.88249 A7 3.14640 0.00146 0.00053 0.03411 0.03463 3.18103 A8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -2.07131 -0.00201 0.00252 -0.03833 -0.03588 -2.10719 D2 2.09332 0.00059 -0.00012 0.01764 0.01723 2.11055 D3 -2.09332 -0.00111 0.00012 -0.01743 -0.01723 -2.11055 D4 2.09655 -0.00170 0.00024 -0.03507 -0.03446 2.06209 Item Value Threshold Converged? Maximum Force 0.007122 0.000450 NO RMS Force 0.002486 0.000300 NO Maximum Displacement 0.032570 0.001800 NO RMS Displacement 0.015367 0.001200 NO Predicted change in Energy=-3.592717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049911 0.008898 -0.002877 2 6 0 1.473568 0.309832 -0.005070 3 7 0 2.591168 0.569203 0.032400 4 1 0 -0.204025 -0.571768 0.881889 5 1 0 -0.523647 0.933821 -0.006735 6 17 0 -0.434332 -0.946030 -1.446631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455117 0.000000 3 N 2.602532 1.147915 0.000000 4 H 1.088332 2.092422 3.136328 0.000000 5 H 1.088332 2.092422 3.136328 1.777247 0.000000 6 Cl 1.797443 2.700994 3.692846 2.369624 2.369624 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.811310 0.000000 2 6 0 -1.275671 -0.111290 0.000000 3 7 0 -2.303016 0.400833 -0.000000 4 1 0 0.079893 -1.434553 0.888624 5 1 0 0.079893 -1.434553 -0.888624 6 17 0 1.389138 0.329346 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8437000 3.1003855 2.8174109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 127.1813376268 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 4.58D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385854/Gau-946179.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999946 0.000000 -0.000000 -0.010408 Ang= -1.19 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") 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') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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 symmetry-blocked form, NReq=51518465. 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) = -592.410258328 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0027 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 0.001810976 0.002155119 0.003000027 2 6 -0.003980316 -0.000473296 0.000629746 3 7 0.003972705 0.000633512 -0.000355558 4 1 -0.000330882 -0.000215511 -0.000341895 5 1 -0.000313659 -0.000296642 -0.000294011 6 17 -0.001158826 -0.001803182 -0.002638310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980316 RMS 0.001852905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003999303 RMS 0.001324415 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-04 DEPred=-3.59D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 8.1589D-01 2.6469D-01 Trust test= 1.06D+00 RLast= 8.82D-02 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28632 R2 0.00024 0.34848 R3 0.00024 0.00035 0.34848 R4 0.04703 -0.00186 -0.00186 0.25494 R5 0.04621 0.00202 0.00202 0.03216 1.25431 A1 0.03205 -0.00173 -0.00173 -0.02218 0.02059 A2 0.02873 -0.00098 -0.00098 -0.02085 0.02341 A3 0.00968 0.00008 0.00008 -0.01318 0.00737 A4 -0.01836 0.00099 0.00099 0.00861 -0.01594 A5 -0.02134 0.00122 0.00122 0.02161 -0.00645 A6 -0.01942 0.00080 0.00080 0.02086 -0.00793 A7 -0.01507 0.00135 0.00135 -0.00312 -0.01785 A8 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 0.01030 -0.00247 -0.00247 -0.00391 -0.01005 D2 -0.00662 0.00038 0.00038 0.00132 -0.00738 D3 0.00951 -0.00104 -0.00104 -0.00249 0.00484 D4 0.01613 -0.00142 -0.00142 -0.00381 0.01222 A1 A2 A3 A4 A5 A1 0.14518 A2 -0.01349 0.14824 A3 -0.00675 -0.00602 0.24615 A4 0.00460 0.00461 0.00352 0.15930 A5 0.01553 0.01379 0.00550 -0.00601 0.14560 A6 0.01479 0.01282 0.00508 -0.00602 -0.01343 A7 -0.00515 -0.00294 0.00208 0.00423 0.00141 A8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00410 -0.00550 -0.00226 -0.00012 0.00546 D2 -0.00009 0.00029 0.00116 0.00061 -0.00087 D3 -0.00108 -0.00182 -0.00179 -0.00061 0.00239 D4 -0.00100 -0.00211 -0.00294 -0.00123 0.00326 A6 A7 A8 D1 D2 A6 0.14768 A7 0.00016 0.05322 A8 0.00000 -0.00000 0.04528 D1 0.00625 -0.00728 -0.00000 0.00713 D2 -0.00108 0.00213 -0.00000 -0.00127 0.00285 D3 0.00281 -0.00406 -0.00000 0.00250 -0.00081 D4 0.00390 -0.00619 0.00000 0.00377 -0.00128 D3 D4 D3 0.00383 D4 0.00226 0.00592 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04497 0.04528 0.05203 0.05836 0.08823 Eigenvalues --- 0.15855 0.19890 0.23513 0.31753 0.34813 Eigenvalues --- 0.34896 1.25833 RFO step: Lambda=-1.03069291D-04 EMin= 4.49747827D-02 Quartic linear search produced a step of 0.10344. Iteration 1 RMS(Cart)= 0.00916155 RMS(Int)= 0.00012632 Iteration 2 RMS(Cart)= 0.00011386 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004812 ClnCor: largest displacement from symmetrization is 7.64D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74977 0.00003 -0.00314 -0.00238 -0.00551 2.74426 R2 2.05665 -0.00009 0.00017 -0.00029 -0.00013 2.05652 R3 2.05665 -0.00009 0.00017 -0.00029 -0.00013 2.05652 R4 3.39668 0.00339 0.00214 0.01362 0.01576 3.41243 R5 2.16924 0.00400 -0.00043 0.00278 0.00235 2.17159 A1 1.91755 0.00012 0.00225 0.00397 0.00623 1.92378 A2 1.91755 0.00025 0.00225 0.00401 0.00623 1.92378 A3 1.95222 0.00026 0.00091 0.00156 0.00248 1.95471 A4 1.91065 0.00021 -0.00069 0.00030 -0.00052 1.91012 A5 1.88249 -0.00039 -0.00240 -0.00507 -0.00752 1.87498 A6 1.88249 -0.00047 -0.00240 -0.00508 -0.00752 1.87498 A7 3.18103 -0.00122 0.00358 -0.02835 -0.02477 3.15627 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10719 -0.00045 -0.00371 -0.00759 -0.01132 -2.11851 D2 2.11055 0.00005 0.00178 0.00253 0.00428 2.11483 D3 -2.11055 -0.00016 -0.00178 -0.00258 -0.00428 -2.11483 D4 2.06209 -0.00022 -0.00356 -0.00511 -0.00856 2.05353 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.019332 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-5.520060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052796 0.012231 0.001734 2 6 0 1.472942 0.315637 0.004990 3 7 0 2.594821 0.563941 0.022170 4 1 0 -0.208896 -0.572983 0.881141 5 1 0 -0.528439 0.932232 -0.007262 6 17 0 -0.430540 -0.947092 -1.449794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452199 0.000000 3 N 2.601287 1.149157 0.000000 4 H 1.088263 2.094246 3.145037 0.000000 5 H 1.088263 2.094246 3.145037 1.776806 0.000000 6 Cl 1.805782 2.708160 3.688185 2.371148 2.371148 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.816490 -0.000000 2 6 0 -1.279583 -0.129796 0.000000 3 7 0 -2.300010 0.398685 0.000000 4 1 0 0.093402 -1.438046 0.888403 5 1 0 0.093402 -1.438046 -0.888403 6 17 0 1.387692 0.339001 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4278192 3.1033343 2.8147978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 127.0071836279 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 4.53D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385854/Gau-946179.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002419 Ang= -0.28 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=51518465. 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) = -592.410307520 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0027 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 -0.001291942 0.000695070 0.001642341 2 6 0.000043543 -0.000560143 -0.000964708 3 7 0.001045336 0.000413328 0.000324310 4 1 0.000045039 -0.000058444 -0.000188069 5 1 0.000058140 -0.000120157 -0.000151645 6 17 0.000099884 -0.000369654 -0.000662230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642341 RMS 0.000672119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114645 RMS 0.000502598 Search for a local minimum. Step number 4 out of a maximum of 27 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 4 DE= -4.92D-05 DEPred=-5.52D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.1589D-01 1.0951D-01 Trust test= 8.91D-01 RLast= 3.65D-02 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29348 R2 -0.00268 0.34874 R3 -0.00268 0.00062 0.34874 R4 0.03708 0.00113 0.00113 0.21053 R5 0.01224 0.00448 0.00448 -0.01042 1.17338 A1 0.02103 -0.00279 -0.00279 -0.02807 -0.01902 A2 0.02078 -0.00156 -0.00156 -0.02971 -0.00891 A3 -0.00428 0.00143 0.00143 -0.00072 0.01586 A4 -0.01048 0.00204 0.00204 0.00362 0.00353 A5 -0.00790 0.00095 0.00095 0.02391 0.01663 A6 -0.00772 0.00025 0.00025 0.02483 0.01102 A7 0.00736 0.00014 0.00014 -0.01388 -0.00749 A8 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 0.00024 -0.00406 -0.00406 0.00626 -0.03350 D2 -0.00734 0.00100 0.00100 0.00292 0.00106 D3 0.00753 -0.00208 -0.00208 -0.00148 -0.01000 D4 0.01488 -0.00308 -0.00308 -0.00440 -0.01106 A1 A2 A3 A4 A5 A1 0.13792 A2 -0.02043 0.14175 A3 -0.00571 -0.00531 0.25582 A4 0.00763 0.00731 0.00314 0.15716 A5 0.02054 0.01876 -0.00022 -0.00768 0.14447 A6 0.01961 0.01754 -0.00046 -0.00750 -0.01452 A7 -0.00337 -0.00057 -0.01078 0.00393 0.00629 A8 -0.00000 -0.00000 0.00000 0.00000 0.00000 D1 -0.00500 -0.00684 -0.00119 0.00088 0.00544 D2 0.00057 0.00102 0.00294 0.00035 -0.00231 D3 -0.00202 -0.00294 -0.00329 -0.00008 0.00387 D4 -0.00258 -0.00396 -0.00622 -0.00043 0.00618 A6 A7 A8 D1 D2 A6 0.14665 A7 0.00471 0.06893 A8 0.00000 -0.00000 0.04528 D1 0.00647 -0.00931 -0.00000 0.00862 D2 -0.00257 -0.00026 0.00000 -0.00152 0.00328 D3 0.00439 -0.00220 -0.00000 0.00313 -0.00130 D4 0.00696 -0.00194 -0.00000 0.00465 -0.00220 D3 D4 D3 0.00449 D4 0.00341 0.00799 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04576 0.05649 0.06631 0.08113 Eigenvalues --- 0.15767 0.21113 0.21989 0.30869 0.34813 Eigenvalues --- 0.34969 1.17383 RFO step: Lambda=-1.93572538D-05 EMin= 4.52788142D-02 Quartic linear search produced a step of -0.09307. Iteration 1 RMS(Cart)= 0.00303518 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 ClnCor: largest displacement from symmetrization is 1.49D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74426 0.00103 0.00051 0.00172 0.00224 2.74649 R2 2.05652 -0.00013 0.00001 -0.00041 -0.00040 2.05612 R3 2.05652 -0.00013 0.00001 -0.00041 -0.00040 2.05612 R4 3.41243 0.00070 -0.00147 0.00606 0.00459 3.41703 R5 2.17159 0.00111 -0.00022 0.00125 0.00103 2.17263 A1 1.92378 0.00014 -0.00058 0.00238 0.00179 1.92557 A2 1.92378 0.00025 -0.00058 0.00239 0.00179 1.92557 A3 1.95471 -0.00072 -0.00023 -0.00314 -0.00337 1.95133 A4 1.91012 0.00006 0.00005 0.00182 0.00187 1.91199 A5 1.87498 0.00017 0.00070 -0.00177 -0.00107 1.87391 A6 1.87498 0.00011 0.00070 -0.00178 -0.00107 1.87391 A7 3.15627 0.00077 0.00230 0.00881 0.01111 3.16738 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.11851 -0.00037 0.00105 -0.00565 -0.00460 -2.12311 D2 2.11483 -0.00015 -0.00040 -0.00014 -0.00054 2.11429 D3 -2.11483 0.00006 0.00040 0.00014 0.00054 -2.11429 D4 2.05353 0.00021 0.00080 0.00028 0.00108 2.05461 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.007411 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-1.018772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052455 0.012764 0.002759 2 6 0 1.474356 0.313623 0.001069 3 7 0 2.595743 0.566045 0.025403 4 1 0 -0.208842 -0.573258 0.881482 5 1 0 -0.528534 0.932657 -0.007335 6 17 0 -0.432489 -0.947861 -1.450396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453382 0.000000 3 N 2.602873 1.149704 0.000000 4 H 1.088050 2.096388 3.145884 0.000000 5 H 1.088050 2.096388 3.145884 1.777633 0.000000 6 Cl 1.808212 2.708163 3.693249 2.372340 2.372340 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.817497 -0.000000 2 6 0 -1.278699 -0.126665 -0.000000 3 7 0 -2.303972 0.393560 -0.000000 4 1 0 0.094404 -1.437937 0.888816 5 1 0 0.094404 -1.437937 -0.888816 6 17 0 1.388893 0.340349 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4614248 3.0965071 2.8096359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 126.9119414994 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 4.54D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385854/Gau-946179.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000538 Ang= -0.06 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=51518465. 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) = -592.410317945 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0027 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 -0.000556750 0.000083618 0.000341926 2 6 0.000321424 0.000068620 0.000000652 3 7 -0.000177671 -0.000072465 -0.000058873 4 1 0.000158360 -0.000035508 -0.000081334 5 1 0.000151924 -0.000005192 -0.000099227 6 17 0.000102713 -0.000039073 -0.000103146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556750 RMS 0.000193047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238072 RMS 0.000113611 Search for a local minimum. Step number 5 out of a maximum of 27 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= -1.04D-05 DEPred=-1.02D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.1589D-01 4.2160D-02 Trust test= 1.02D+00 RLast= 1.41D-02 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28347 R2 0.00189 0.34826 R3 0.00189 0.00013 0.34826 R4 0.02662 0.00546 0.00546 0.20597 R5 0.01932 0.01361 0.01361 -0.01121 1.25573 A1 0.01940 -0.00315 -0.00315 -0.02187 -0.02187 A2 0.02040 -0.00149 -0.00149 -0.02236 -0.00550 A3 0.01556 -0.00284 -0.00284 0.03031 0.04701 A4 -0.02060 0.00458 0.00458 -0.02202 -0.01550 A5 -0.00841 0.00129 0.00129 0.02373 0.01854 A6 -0.00895 0.00035 0.00035 0.02395 0.00934 A7 0.00745 0.00208 0.00208 -0.00762 0.00683 A8 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00385 -0.00552 -0.00552 0.00236 -0.05436 D2 -0.00628 0.00137 0.00137 -0.00146 0.00300 D3 0.00543 -0.00283 -0.00283 0.00199 -0.01730 D4 0.01171 -0.00419 -0.00419 0.00345 -0.02030 A1 A2 A3 A4 A5 A1 0.13710 A2 -0.02067 0.14254 A3 -0.00491 -0.00323 0.22695 A4 0.00720 0.00542 0.01946 0.14816 A5 0.02144 0.01964 -0.00069 -0.00748 0.14342 A6 0.02018 0.01782 -0.00163 -0.00648 -0.01556 A7 -0.00035 0.00446 0.00211 -0.00828 0.00729 A8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 -0.00693 -0.01028 -0.00562 0.00587 0.00549 D2 0.00049 0.00075 0.00465 -0.00080 -0.00205 D3 -0.00243 -0.00356 -0.00614 0.00236 0.00363 D4 -0.00292 -0.00431 -0.01079 0.00316 0.00568 A6 A7 A8 D1 D2 A6 0.14577 A7 0.00455 0.07869 A8 0.00000 -0.00000 0.04528 D1 0.00739 -0.01610 0.00000 0.01374 D2 -0.00220 -0.00256 -0.00000 -0.00089 0.00306 D3 0.00426 -0.00160 0.00000 0.00381 -0.00091 D4 0.00646 0.00095 0.00000 0.00470 -0.00159 D3 D4 D3 0.00427 D4 0.00281 0.00678 ITU= 1 1 1 1 0 Eigenvalues --- 0.04528 0.04689 0.05890 0.06920 0.07852 Eigenvalues --- 0.15756 0.20416 0.21749 0.29222 0.34813 Eigenvalues --- 0.34875 1.25799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.74381067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01004 -0.01004 Iteration 1 RMS(Cart)= 0.00135788 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 2.50D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74649 0.00014 0.00002 0.00058 0.00061 2.74710 R2 2.05612 -0.00008 -0.00000 -0.00025 -0.00026 2.05585 R3 2.05612 -0.00008 -0.00000 -0.00025 -0.00026 2.05585 R4 3.41703 0.00008 0.00005 0.00053 0.00058 3.41760 R5 2.17263 -0.00019 0.00001 -0.00005 -0.00004 2.17259 A1 1.92557 0.00000 0.00002 -0.00024 -0.00021 1.92536 A2 1.92557 0.00002 0.00002 -0.00022 -0.00021 1.92536 A3 1.95133 -0.00024 -0.00003 -0.00177 -0.00181 1.94953 A4 1.91199 0.00009 0.00002 0.00194 0.00196 1.91396 A5 1.87391 0.00007 -0.00001 0.00019 0.00018 1.87409 A6 1.87391 0.00006 -0.00001 0.00019 0.00018 1.87409 A7 3.16738 -0.00014 0.00011 -0.00181 -0.00170 3.16568 A8 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D1 -2.12311 -0.00007 -0.00005 -0.00084 -0.00088 -2.12399 D2 2.11429 -0.00010 -0.00001 -0.00124 -0.00124 2.11305 D3 -2.11429 0.00008 0.00001 0.00122 0.00124 -2.11305 D4 2.05461 0.00017 0.00001 0.00246 0.00248 2.05709 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.003385 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-8.717168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051709 0.013131 0.003649 2 6 0 1.473964 0.313859 0.001610 3 7 0 2.595621 0.565178 0.023978 4 1 0 -0.209011 -0.573668 0.881852 5 1 0 -0.528883 0.933098 -0.007466 6 17 0 -0.430697 -0.947627 -1.450643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453703 0.000000 3 N 2.603201 1.149685 0.000000 4 H 1.087910 2.096411 3.146249 0.000000 5 H 1.087910 2.096411 3.146249 1.778637 0.000000 6 Cl 1.808518 2.707051 3.690757 2.372662 2.372662 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.819131 0.000000 2 6 0 -1.278348 -0.126976 0.000000 3 7 0 -2.302241 0.395919 0.000000 4 1 0 0.094075 -1.438657 0.889318 5 1 0 0.094075 -1.438657 -0.889318 6 17 0 1.388095 0.340149 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3771128 3.1003823 2.8118502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 126.9221920489 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 4.55D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385854/Gau-946179.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000227 Ang= 0.03 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=51518465. 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) = -592.410318985 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0028 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 -0.000112605 0.000016706 0.000068807 2 6 0.000160434 0.000035454 0.000002363 3 7 -0.000146301 -0.000037136 -0.000010297 4 1 0.000040814 -0.000002085 -0.000018931 5 1 0.000040943 -0.000002693 -0.000018572 6 17 0.000016714 -0.000010246 -0.000023371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160434 RMS 0.000063496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151083 RMS 0.000041407 Search for a local minimum. Step number 6 out of a maximum of 27 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 6 DE= -1.04D-06 DEPred=-8.72D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-03 DXNew= 8.1589D-01 1.3757D-02 Trust test= 1.19D+00 RLast= 4.59D-03 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28873 R2 0.00352 0.34653 R3 0.00352 -0.00160 0.34653 R4 0.02667 0.00725 0.00725 0.20422 R5 0.03986 0.00634 0.00634 -0.00090 1.25699 A1 0.01929 -0.00347 -0.00347 -0.02141 -0.02582 A2 0.02494 -0.00355 -0.00355 -0.01891 -0.00801 A3 0.03420 -0.01344 -0.01344 0.04364 0.02062 A4 -0.04093 0.01400 0.01400 -0.03625 -0.00178 A5 -0.00068 -0.00050 -0.00050 0.02761 0.02670 A6 -0.00387 -0.00045 -0.00045 0.02614 0.01667 A7 0.00776 0.00067 0.00067 -0.00646 -0.00231 A8 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.01937 0.00026 0.00026 -0.00761 -0.05927 D2 -0.01425 0.00374 0.00374 -0.00641 -0.00178 D3 0.00937 -0.00369 -0.00369 0.00432 -0.01376 D4 0.02362 -0.00742 -0.00742 0.01073 -0.01199 A1 A2 A3 A4 A5 A1 0.13567 A2 -0.02188 0.14204 A3 -0.00410 -0.00943 0.17056 A4 0.00651 0.00777 0.06173 0.12151 A5 0.02297 0.02248 -0.00602 -0.00812 0.14576 A6 0.02159 0.02026 -0.00300 -0.00883 -0.01397 A7 -0.00061 0.00218 -0.00722 0.00069 0.00505 A8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 -0.00761 -0.01264 0.01753 -0.00403 0.00103 D2 0.00009 -0.00127 0.01089 -0.00048 -0.00576 D3 -0.00223 -0.00215 -0.00626 -0.00064 0.00621 D4 -0.00232 -0.00089 -0.01715 -0.00016 0.01197 A6 A7 A8 D1 D2 A6 0.14677 A7 0.00345 0.07796 A8 0.00000 -0.00000 0.04528 D1 0.00388 -0.00937 0.00000 0.01956 D2 -0.00499 0.00030 -0.00000 0.00461 0.00736 D3 0.00617 -0.00271 0.00000 -0.00024 -0.00381 D4 0.01116 -0.00301 0.00000 -0.00485 -0.00879 D3 D4 D3 0.00613 D4 0.00757 0.01874 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.04528 0.04698 0.05387 0.06591 0.07720 Eigenvalues --- 0.15761 0.20096 0.21707 0.29574 0.34662 Eigenvalues --- 0.34813 1.25900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.99097661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23351 -0.22949 -0.00402 Iteration 1 RMS(Cart)= 0.00025598 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.92D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74710 0.00001 0.00015 -0.00004 0.00011 2.74721 R2 2.05585 -0.00002 -0.00006 -0.00002 -0.00009 2.05577 R3 2.05585 -0.00002 -0.00006 -0.00002 -0.00009 2.05577 R4 3.41760 0.00002 0.00015 -0.00001 0.00014 3.41775 R5 2.17259 -0.00015 -0.00000 -0.00011 -0.00012 2.17247 A1 1.92536 -0.00000 -0.00004 -0.00009 -0.00014 1.92522 A2 1.92536 -0.00000 -0.00004 -0.00009 -0.00014 1.92522 A3 1.94953 -0.00004 -0.00044 0.00006 -0.00037 1.94915 A4 1.91396 0.00002 0.00047 0.00004 0.00050 1.91446 A5 1.87409 0.00001 0.00004 0.00005 0.00009 1.87417 A6 1.87409 0.00001 0.00004 0.00005 0.00009 1.87417 A7 3.16568 -0.00002 -0.00035 0.00012 -0.00023 3.16545 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.12399 -0.00001 -0.00022 0.00016 -0.00007 -2.12406 D2 2.11305 -0.00002 -0.00029 -0.00005 -0.00034 2.11271 D3 -2.11305 0.00002 0.00029 0.00005 0.00034 -2.11271 D4 2.05709 0.00004 0.00058 0.00009 0.00068 2.05777 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-4.768306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4537 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,6) 1.8085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1497 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 110.3151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3151 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.6996 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6618 -DE/DX = 0.0 ! ! A5 A(4,1,6) 107.3773 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.3773 -DE/DX = 0.0 ! ! A7 L(1,2,3,6,-1) 181.3801 -DE/DX = 0.0 ! ! A8 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -121.6957 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 121.0687 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -121.0687 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 117.8626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051709 0.013131 0.003649 2 6 0 1.473964 0.313859 0.001610 3 7 0 2.595621 0.565178 0.023978 4 1 0 -0.209011 -0.573668 0.881852 5 1 0 -0.528883 0.933098 -0.007466 6 17 0 -0.430697 -0.947627 -1.450643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453703 0.000000 3 N 2.603201 1.149685 0.000000 4 H 1.087910 2.096411 3.146249 0.000000 5 H 1.087910 2.096411 3.146249 1.778637 0.000000 6 Cl 1.808518 2.707051 3.690757 2.372662 2.372662 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.819131 0.000000 2 6 0 -1.278348 -0.126976 -0.000000 3 7 0 -2.302241 0.395919 -0.000000 4 1 0 0.094075 -1.438657 0.889318 5 1 0 0.094075 -1.438657 -0.889318 6 17 0 1.388095 0.340149 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3771128 3.1003823 2.8118502 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57819 -14.33918 -10.29732 -10.23635 -9.49190 Alpha occ. eigenvalues -- -7.25726 -7.24635 -7.24622 -0.94249 -0.89409 Alpha occ. eigenvalues -- -0.75946 -0.55986 -0.51894 -0.47517 -0.39289 Alpha occ. eigenvalues -- -0.36658 -0.36613 -0.33807 -0.33348 Alpha virt. eigenvalues -- -0.05773 -0.01841 0.00005 0.03194 0.03712 Alpha virt. eigenvalues -- 0.03751 0.05254 0.07014 0.08370 0.08662 Alpha virt. eigenvalues -- 0.08815 0.09134 0.11244 0.12276 0.16270 Alpha virt. eigenvalues -- 0.16998 0.17235 0.20598 0.21478 0.23568 Alpha virt. eigenvalues -- 0.24569 0.27399 0.34533 0.37660 0.38820 Alpha virt. eigenvalues -- 0.40506 0.42610 0.42817 0.44579 0.45666 Alpha virt. eigenvalues -- 0.50149 0.52379 0.53818 0.58098 0.59565 Alpha virt. eigenvalues -- 0.62610 0.63071 0.64812 0.64921 0.67381 Alpha virt. eigenvalues -- 0.71809 0.80135 0.81402 0.84304 0.85424 Alpha virt. eigenvalues -- 0.86843 0.91482 0.98220 1.01822 1.03411 Alpha virt. eigenvalues -- 1.17396 1.20220 1.23448 1.25259 1.28119 Alpha virt. eigenvalues -- 1.32934 1.38705 1.58987 1.73414 1.75758 Alpha virt. eigenvalues -- 1.78695 1.97196 2.00392 2.09623 2.13568 Alpha virt. eigenvalues -- 2.15767 2.26712 2.30935 2.31853 2.36447 Alpha virt. eigenvalues -- 2.36996 2.40039 2.48091 2.48123 2.59986 Alpha virt. eigenvalues -- 2.71288 2.75664 2.82790 2.85007 3.07461 Alpha virt. eigenvalues -- 3.13684 3.22366 3.24504 3.25229 3.28545 Alpha virt. eigenvalues -- 3.29688 3.37720 3.44218 3.49773 3.62357 Alpha virt. eigenvalues -- 3.74193 4.00709 4.06550 4.09309 4.20521 Alpha virt. eigenvalues -- 4.63813 4.78805 4.78982 5.10998 5.11024 Alpha virt. eigenvalues -- 5.64492 9.71943 23.82356 24.13656 25.85517 Alpha virt. eigenvalues -- 25.92521 26.87359 35.79123 215.71123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259042 -0.230261 0.155875 0.453152 0.453152 0.259135 2 C -0.230261 5.892988 0.354061 -0.092234 -0.092234 -0.018931 3 N 0.155875 0.354061 6.729593 0.000150 0.000150 -0.004109 4 H 0.453152 -0.092234 0.000150 0.536640 -0.038992 -0.043612 5 H 0.453152 -0.092234 0.000150 -0.038992 0.536640 -0.043612 6 Cl 0.259135 -0.018931 -0.004109 -0.043612 -0.043612 16.821715 Mulliken charges: 1 1 C -0.350095 2 C 0.186611 3 N -0.235721 4 H 0.184896 5 H 0.184896 6 Cl 0.029413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019697 2 C 0.186611 3 N -0.235721 6 Cl 0.029413 Electronic spatial extent (au): = 402.5373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9809 Y= -2.6294 Z= -0.0000 Tot= 3.2921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2532 YY= -28.0422 ZZ= -29.4086 XY= 2.3154 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0185 YY= 4.1924 ZZ= 2.8261 XY= 2.3154 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.1998 YYY= -3.1765 ZZZ= -0.0000 XYY= 4.4699 XXY= -2.4249 XXZ= -0.0000 XZZ= 1.9336 YZZ= -2.2467 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -476.5208 YYYY= -80.3200 ZZZZ= -38.2990 XXXY= 15.6857 XXXZ= 0.0000 YYYX= -1.6558 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.4744 XXZZ= -78.4390 YYZZ= -17.8286 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.4714 N-N= 1.269221920489D+02 E-N=-1.655277784380D+03 KE= 5.907855608118D+02 Symmetry A' KE= 5.399322817143D+02 Symmetry A" KE= 5.085327909755D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H2Cl1N1\ESSELMAN\17-J un-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2NCl chloroacetonitrile \\0,1\C,0.0517089685,0.0131312153,0.0036493256\C,1.4739643936,0.313859 1766,0.0016104677\N,2.595621055,0.5651780597,0.0239782163\H,-0.2090111 535,-0.5736680459,0.8818524578\H,-0.5288832142,0.9330976643,-0.0074658 238\Cl,-0.4306971452,-0.9476268068,-1.4506432854\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-592.410319\RMSD=9.795e-09\RMSF=6.350e-05\Dipole=-1 .2074929,0.0199559,0.4681249\Quadrupole=-3.9600771,1.4269177,2.5331594 ,-2.5857445,-2.2009081,-0.2122272\PG=CS [SG(C2Cl1N1),X(H2)]\\@ The archive entry for this job was punched. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:06:29 2026. 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-1704971/385854/Gau-946179.chk" -------------------------- C2H2NCl chloroacetonitrile -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0517089685,0.0131312153,0.0036493256 C,0,1.4739643936,0.3138591766,0.0016104677 N,0,2.595621055,0.5651780597,0.0239782163 H,0,-0.2090111535,-0.5736680459,0.8818524578 H,0,-0.5288832142,0.9330976643,-0.0074658238 Cl,0,-0.4306971452,-0.9476268068,-1.4506432854 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4537 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.8085 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1497 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.3151 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.3151 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 111.6996 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.6618 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 107.3773 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.3773 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,6,-1) 181.3801 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,6,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -121.6957 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 121.0687 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -121.0687 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 117.8626 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 0.051709 0.013131 0.003649 2 6 0 1.473964 0.313859 0.001610 3 7 0 2.595621 0.565178 0.023978 4 1 0 -0.209011 -0.573668 0.881852 5 1 0 -0.528883 0.933098 -0.007466 6 17 0 -0.430697 -0.947627 -1.450643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453703 0.000000 3 N 2.603201 1.149685 0.000000 4 H 1.087910 2.096411 3.146249 0.000000 5 H 1.087910 2.096411 3.146249 1.778637 0.000000 6 Cl 1.808518 2.707051 3.690757 2.372662 2.372662 6 6 Cl 0.000000 Stoichiometry C2H2ClN Framework group CS[SG(C2ClN),X(H2)] Deg. of freedom 8 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 -0.819131 -0.000000 2 6 0 -1.278348 -0.126976 0.000000 3 7 0 -2.302241 0.395919 0.000000 4 1 0 0.094075 -1.438657 0.889318 5 1 0 0.094075 -1.438657 -0.889318 6 17 0 1.388095 0.340149 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3771128 3.1003823 2.8118502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 96 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 128 basis functions, 201 primitive gaussians, 136 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 126.9221920489 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 128 RedAO= T EigKep= 4.55D-05 NBF= 88 40 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 88 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385854/Gau-946179.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=51518465. 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) = -592.410318985 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 128 NOA= 19 NOB= 19 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.44312614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 symmetry-blocked form, NReq=51521373. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.15D-14 5.56D-09 XBig12= 5.09D+01 3.92D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.15D-14 5.56D-09 XBig12= 2.65D+01 1.25D+00. 18 vectors produced by pass 2 Test12= 1.15D-14 5.56D-09 XBig12= 7.98D-01 2.46D-01. 18 vectors produced by pass 3 Test12= 1.15D-14 5.56D-09 XBig12= 6.57D-03 2.50D-02. 18 vectors produced by pass 4 Test12= 1.15D-14 5.56D-09 XBig12= 2.06D-05 7.48D-04. 16 vectors produced by pass 5 Test12= 1.15D-14 5.56D-09 XBig12= 4.18D-08 3.87D-05. 6 vectors produced by pass 6 Test12= 1.15D-14 5.56D-09 XBig12= 6.39D-11 1.35D-06. 2 vectors produced by pass 7 Test12= 1.15D-14 5.56D-09 XBig12= 9.07D-14 7.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 114 with 18 vectors. Isotropic polarizability for W= 0.000000 40.70 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57819 -14.33918 -10.29732 -10.23635 -9.49190 Alpha occ. eigenvalues -- -7.25726 -7.24635 -7.24622 -0.94249 -0.89409 Alpha occ. eigenvalues -- -0.75946 -0.55986 -0.51894 -0.47517 -0.39289 Alpha occ. eigenvalues -- -0.36658 -0.36613 -0.33807 -0.33348 Alpha virt. eigenvalues -- -0.05773 -0.01841 0.00005 0.03194 0.03712 Alpha virt. eigenvalues -- 0.03751 0.05254 0.07014 0.08370 0.08662 Alpha virt. eigenvalues -- 0.08815 0.09134 0.11244 0.12276 0.16270 Alpha virt. eigenvalues -- 0.16998 0.17235 0.20598 0.21478 0.23568 Alpha virt. eigenvalues -- 0.24569 0.27399 0.34533 0.37660 0.38820 Alpha virt. eigenvalues -- 0.40506 0.42610 0.42817 0.44579 0.45666 Alpha virt. eigenvalues -- 0.50149 0.52379 0.53818 0.58098 0.59565 Alpha virt. eigenvalues -- 0.62610 0.63071 0.64812 0.64921 0.67381 Alpha virt. eigenvalues -- 0.71809 0.80135 0.81402 0.84304 0.85424 Alpha virt. eigenvalues -- 0.86843 0.91482 0.98220 1.01822 1.03411 Alpha virt. eigenvalues -- 1.17396 1.20220 1.23448 1.25259 1.28119 Alpha virt. eigenvalues -- 1.32934 1.38705 1.58987 1.73414 1.75758 Alpha virt. eigenvalues -- 1.78695 1.97196 2.00392 2.09623 2.13568 Alpha virt. eigenvalues -- 2.15767 2.26712 2.30935 2.31853 2.36447 Alpha virt. eigenvalues -- 2.36996 2.40039 2.48091 2.48123 2.59986 Alpha virt. eigenvalues -- 2.71288 2.75664 2.82790 2.85007 3.07461 Alpha virt. eigenvalues -- 3.13684 3.22366 3.24504 3.25229 3.28545 Alpha virt. eigenvalues -- 3.29688 3.37720 3.44218 3.49773 3.62357 Alpha virt. eigenvalues -- 3.74193 4.00709 4.06550 4.09309 4.20521 Alpha virt. eigenvalues -- 4.63813 4.78805 4.78982 5.10998 5.11024 Alpha virt. eigenvalues -- 5.64492 9.71943 23.82356 24.13656 25.85517 Alpha virt. eigenvalues -- 25.92521 26.87359 35.79123 215.71123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259042 -0.230261 0.155875 0.453152 0.453152 0.259135 2 C -0.230261 5.892989 0.354061 -0.092234 -0.092234 -0.018931 3 N 0.155875 0.354061 6.729593 0.000150 0.000150 -0.004109 4 H 0.453152 -0.092234 0.000150 0.536640 -0.038992 -0.043612 5 H 0.453152 -0.092234 0.000150 -0.038992 0.536640 -0.043612 6 Cl 0.259135 -0.018931 -0.004109 -0.043612 -0.043612 16.821715 Mulliken charges: 1 1 C -0.350095 2 C 0.186611 3 N -0.235721 4 H 0.184896 5 H 0.184896 6 Cl 0.029413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019698 2 C 0.186611 3 N -0.235721 6 Cl 0.029413 APT charges: 1 1 C 0.420089 2 C 0.019023 3 N -0.249005 4 H 0.025864 5 H 0.025864 6 Cl -0.241835 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.471817 2 C 0.019023 3 N -0.249005 6 Cl -0.241835 Electronic spatial extent (au): = 402.5373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9809 Y= -2.6294 Z= -0.0000 Tot= 3.2921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2532 YY= -28.0422 ZZ= -29.4086 XY= 2.3154 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0185 YY= 4.1924 ZZ= 2.8261 XY= 2.3154 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.1998 YYY= -3.1765 ZZZ= -0.0000 XYY= 4.4699 XXY= -2.4249 XXZ= -0.0000 XZZ= 1.9336 YZZ= -2.2467 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -476.5208 YYYY= -80.3200 ZZZZ= -38.2990 XXXY= 15.6857 XXXZ= 0.0000 YYYX= -1.6558 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -84.4744 XXZZ= -78.4390 YYZZ= -17.8286 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.4714 N-N= 1.269221920489D+02 E-N=-1.655277786402D+03 KE= 5.907855616774D+02 Symmetry A' KE= 5.399322823798D+02 Symmetry A" KE= 5.085327929762D+01 Exact polarizability: 55.535 -1.081 36.431 -0.000 -0.000 30.147 Approx polarizability: 83.449 -4.382 56.106 -0.000 0.000 44.112 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 --- -0.0042 -0.0035 -0.0019 2.4122 3.3516 6.8929 Low frequencies --- 187.2391 356.0546 486.2358 Diagonal vibrational polarizability: 2.3333243 5.2073347 0.1302823 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 -- 187.2389 356.0545 486.2357 Red. masses -- 11.6813 3.6666 13.2198 Frc consts -- 0.2413 0.2739 1.8415 IR Inten -- 5.7056 0.4520 4.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.35 0.00 -0.00 -0.00 -0.03 0.11 0.03 -0.00 2 6 0.14 -0.30 -0.00 -0.00 -0.00 0.42 0.57 0.63 0.00 3 7 0.49 0.37 0.00 0.00 0.00 -0.24 0.10 -0.32 -0.00 4 1 0.21 -0.32 0.01 0.29 -0.42 -0.36 -0.19 -0.01 0.02 5 1 0.21 -0.32 -0.01 -0.29 0.42 -0.36 -0.19 -0.01 -0.02 6 17 -0.29 0.10 0.00 -0.00 0.00 -0.01 -0.26 -0.10 0.00 4 5 6 A' A" A' Frequencies -- 725.4063 917.3396 946.5877 Red. masses -- 7.0709 1.5423 5.0542 Frc consts -- 2.1922 0.7647 2.6683 IR Inten -- 33.4710 0.7395 16.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.53 -0.00 -0.00 0.00 0.19 0.42 -0.23 0.00 2 6 -0.07 -0.21 0.00 0.00 -0.00 -0.10 -0.12 0.16 -0.00 3 7 0.06 0.03 -0.00 0.00 -0.00 0.02 -0.26 0.12 0.00 4 1 0.31 0.40 -0.08 -0.10 -0.64 -0.25 0.53 -0.21 0.00 5 1 0.31 0.40 0.08 0.10 0.64 -0.25 0.53 -0.21 -0.00 6 17 -0.13 -0.15 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 7 8 9 A" A' A' Frequencies -- 1204.5130 1287.6260 1466.5044 Red. masses -- 1.0806 1.2047 1.0947 Frc consts -- 0.9237 1.1768 1.3872 IR Inten -- 0.3805 22.0136 6.5746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.13 -0.02 -0.00 0.05 -0.07 -0.00 2 6 0.00 0.00 -0.07 0.02 0.03 0.00 -0.01 -0.01 0.00 3 7 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 4 1 0.70 0.03 -0.04 0.65 0.25 0.08 -0.20 0.52 0.43 5 1 -0.70 -0.03 -0.04 0.65 0.25 -0.08 -0.20 0.52 -0.43 6 17 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 10 11 12 A' A' A" Frequencies -- 2350.4685 3090.5571 3143.1093 Red. masses -- 12.6059 1.0560 1.1092 Frc consts -- 41.0330 5.9427 6.4562 IR Inten -- 0.2834 3.1364 1.3281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.00 -0.01 0.06 0.00 -0.00 0.00 -0.10 2 6 0.71 -0.37 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 -0.52 0.27 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.05 0.04 0.01 0.07 -0.39 0.59 0.08 -0.40 0.57 5 1 -0.05 0.04 -0.01 0.07 -0.39 -0.59 -0.08 0.40 0.57 6 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 7 and mass 14.00307 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 17 and mass 34.96885 Molecular mass: 74.98758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 71.116885 582.102801 641.834049 X 0.999294 -0.037577 0.000000 Y 0.037577 0.999294 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.21791 0.14879 0.13495 Rotational constants (GHZ): 25.37711 3.10038 2.81185 Zero-point vibrational energy 96668.1 (Joules/Mol) 23.10423 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 269.40 512.28 699.58 1043.70 1319.85 (Kelvin) 1361.93 1733.03 1852.61 2109.97 3381.80 4446.62 4522.23 Zero-point correction= 0.036819 (Hartree/Particle) Thermal correction to Energy= 0.041054 Thermal correction to Enthalpy= 0.041998 Thermal correction to Gibbs Free Energy= 0.009526 Sum of electronic and zero-point Energies= -592.373500 Sum of electronic and thermal Energies= -592.369265 Sum of electronic and thermal Enthalpies= -592.368321 Sum of electronic and thermal Free Energies= -592.400793 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.762 12.804 68.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.860 Rotational 0.889 2.981 24.789 Vibrational 23.984 6.842 4.695 Vibration 1 0.632 1.857 2.255 Vibration 2 0.732 1.563 1.139 Vibration 3 0.842 1.281 0.693 Q Log10(Q) Ln(Q) Total Bot 0.415146D-04 -4.381799 -10.089465 Total V=0 0.357863D+13 12.553717 28.906001 Vib (Bot) 0.278753D-16 -16.554780 -38.118790 Vib (Bot) 1 0.106997D+01 0.029371 0.067629 Vib (Bot) 2 0.516129D+00 -0.287242 -0.661398 Vib (Bot) 3 0.342117D+00 -0.465825 -1.072603 Vib (V=0) 0.240290D+01 0.380736 0.876676 Vib (V=0) 1 0.168103D+01 0.225576 0.519407 Vib (V=0) 2 0.121860D+01 0.085862 0.197705 Vib (V=0) 3 0.110584D+01 0.043693 0.100607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255234D+08 7.406938 17.055105 Rotational 0.583503D+05 4.766043 10.974220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112646 0.000016685 0.000068785 2 6 0.000160370 0.000035439 0.000002362 3 7 -0.000146201 -0.000037112 -0.000010293 4 1 0.000040815 -0.000002089 -0.000018920 5 1 0.000040941 -0.000002682 -0.000018570 6 17 0.000016720 -0.000010241 -0.000023365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160370 RMS 0.000063475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150980 RMS 0.000041385 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33017 R2 0.00871 0.34347 R3 0.00871 0.00339 0.34347 R4 0.02257 0.00526 0.00526 0.20203 R5 0.00737 -0.00236 -0.00236 -0.00381 1.24623 A1 0.00501 0.00367 -0.00317 -0.00763 0.00063 A2 0.00728 -0.00293 0.00603 -0.01629 0.00098 A3 0.00857 -0.00019 -0.00125 0.01274 -0.00147 A4 -0.00481 0.00451 0.00521 -0.01496 -0.00033 A5 -0.00786 -0.00345 -0.00180 0.01103 0.00017 A6 -0.00914 -0.00162 -0.00510 0.01592 -0.00003 A7 0.00269 0.00042 0.00042 -0.00588 -0.00022 A8 -0.00000 0.00083 -0.00083 0.00000 0.00000 D1 -0.00783 -0.00563 -0.00336 0.02989 -0.00121 D2 0.00625 0.00216 -0.00586 0.00550 0.00000 D3 -0.00821 0.00480 -0.00336 0.00200 -0.00031 D4 -0.01446 0.00264 0.00250 -0.00350 -0.00031 A1 A2 A3 A4 A5 A1 0.02309 A2 -0.00917 0.04429 A3 -0.01697 -0.02965 0.10816 A4 -0.00871 -0.00187 0.02533 0.03437 A5 -0.01431 0.02722 -0.04919 -0.02158 0.08615 A6 0.02585 -0.03174 -0.03862 -0.02770 -0.02745 A7 0.00329 0.00482 -0.01073 -0.00294 0.00317 A8 0.00380 -0.00498 0.00059 -0.00039 -0.00219 D1 -0.01716 -0.01606 0.02380 -0.01045 0.01436 D2 0.00889 -0.01148 0.01237 -0.00953 0.00883 D3 0.00470 -0.01601 -0.00362 0.00507 0.01408 D4 -0.00419 -0.00453 -0.01599 0.01460 0.00525 A6 A7 A8 D1 D2 A6 0.10114 A7 0.00230 0.07797 A8 0.00322 0.00000 0.02929 D1 0.00648 -0.00530 -0.00126 0.03869 D2 -0.00937 -0.00037 0.00362 0.00259 0.02423 D3 -0.00349 -0.00096 0.00369 0.00119 0.01281 D4 0.00588 -0.00060 0.00008 -0.00140 -0.01142 D3 D4 D3 0.02424 D4 0.01143 0.02286 ITU= 0 Eigenvalues --- 0.02711 0.04727 0.05249 0.06746 0.07690 Eigenvalues --- 0.14720 0.17518 0.21529 0.32770 0.34063 Eigenvalues --- 0.35629 1.24632 Angle between quadratic step and forces= 60.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024724 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.18D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74710 0.00001 0.00000 0.00011 0.00011 2.74721 R2 2.05585 -0.00002 0.00000 -0.00009 -0.00009 2.05576 R3 2.05585 -0.00002 0.00000 -0.00009 -0.00009 2.05576 R4 3.41760 0.00002 0.00000 0.00014 0.00014 3.41774 R5 2.17259 -0.00015 0.00000 -0.00012 -0.00012 2.17247 A1 1.92536 -0.00000 0.00000 -0.00015 -0.00015 1.92521 A2 1.92536 -0.00000 0.00000 -0.00015 -0.00015 1.92521 A3 1.94953 -0.00004 0.00000 -0.00035 -0.00035 1.94917 A4 1.91396 0.00002 0.00000 0.00052 0.00052 1.91448 A5 1.87409 0.00001 0.00000 0.00008 0.00008 1.87417 A6 1.87409 0.00001 0.00000 0.00008 0.00008 1.87417 A7 3.16568 -0.00002 0.00000 -0.00022 -0.00022 3.16546 A8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 -2.12399 -0.00001 0.00000 -0.00005 -0.00005 -2.12404 D2 2.11305 -0.00002 0.00000 -0.00035 -0.00035 2.11270 D3 -2.11305 0.00002 0.00000 0.00035 0.00035 -2.11270 D4 2.05709 0.00004 0.00000 0.00070 0.00070 2.05779 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.845294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4537 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,6) 1.8085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1497 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 110.3151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3151 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.6996 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6618 -DE/DX = 0.0 ! ! A5 A(4,1,6) 107.3773 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.3773 -DE/DX = 0.0 ! ! A7 L(1,2,3,6,-1) 181.3801 -DE/DX = 0.0 ! ! A8 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -121.6957 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 121.0687 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -121.0687 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 117.8626 -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 0.129521D+01 0.329210D+01 0.109813D+02 x -0.120749D+01 -0.306914D+01 -0.102376D+02 y 0.199556D-01 0.507222D-01 0.169191D+00 z 0.468125D+00 0.118985D+01 0.396893D+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 0.407043D+02 0.603175D+01 0.671123D+01 aniso 0.229781D+02 0.340500D+01 0.378857D+01 xx 0.497884D+02 0.737788D+01 0.820899D+01 yx 0.734973D+01 0.108912D+01 0.121181D+01 yy 0.349132D+02 0.517360D+01 0.575641D+01 zx 0.538808D+01 0.798432D+00 0.888375D+00 zy 0.543109D+01 0.804805D+00 0.895466D+00 zz 0.374113D+02 0.554378D+01 0.616829D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04202509 0.02573477 -0.08822302 6 1.01629401 0.62234483 -2.58650568 7 1.82716881 1.11889773 -4.53998004 1 1.39933535 -1.11372914 0.95382372 1 -0.35594917 1.75266431 0.95382372 17 -2.86885822 -1.75679387 -0.25959893 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129521D+01 0.329210D+01 0.109813D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129521D+01 0.329210D+01 0.109813D+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 0.407043D+02 0.603175D+01 0.671123D+01 aniso 0.229781D+02 0.340500D+01 0.378857D+01 xx 0.428250D+02 0.634602D+01 0.706090D+01 yx 0.776337D+01 0.115041D+01 0.128001D+01 yy 0.349014D+02 0.517186D+01 0.575447D+01 zx -0.808427D+01 -0.119797D+01 -0.133292D+01 zy -0.495054D+01 -0.733594D+00 -0.816234D+00 zz 0.443864D+02 0.657738D+01 0.731832D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2Cl1N1\ESSELMAN\17-J un-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H2NCl chloroacetonitrile\\0,1\C,0.0517089685,0.01313 12153,0.0036493256\C,1.4739643936,0.3138591766,0.0016104677\N,2.595621 055,0.5651780597,0.0239782163\H,-0.2090111535,-0.5736680459,0.88185245 78\H,-0.5288832142,0.9330976643,-0.0074658238\Cl,-0.4306971452,-0.9476 268068,-1.4506432854\\Version=ES64L-G16RevC.01\State=1-A'\HF=-592.4103 19\RMSD=1.447e-09\RMSF=6.348e-05\ZeroPoint=0.0368189\Thermal=0.0410543 \ETot=-592.3692647\HTot=-592.3683205\GTot=-592.4007927\Dipole=-1.20749 31,0.0199556,0.4681246\DipoleDeriv=0.3450064,0.1391054,0.1845085,0.184 2681,0.3805944,0.2350881,0.2610274,0.2513323,0.5346668,-0.0010183,-0.0 161141,-0.0013885,-0.024143,0.0454035,-0.0347303,-0.0149919,-0.0376182 ,0.0126833,-0.1824746,-0.000571,-0.0405727,0.026735,-0.2868168,0.00015 96,0.0056917,0.009981,-0.277723,0.0359777,-0.0266129,-0.0415562,-0.052 0451,0.0604038,-0.0155365,-0.0393295,-0.0287165,-0.0187894,0.0300877,- 0.0259229,-0.025703,-0.0136908,0.0071762,-0.0607158,-0.0502945,-0.0522 837,0.0403281,-0.2275789,-0.0698845,-0.0752881,-0.1211242,-0.206761,-0 .124265,-0.1621031,-0.142695,-0.2911657\Polar=49.7883778,7.3497284,34. 9132093,5.3880846,5.4310922,37.4112731\Quadrupole=-3.9600757,1.4269171 ,2.5331586,-2.5857437,-2.2009075,-0.212227\PG=CS [SG(C2Cl1N1),X(H2)]\N Imag=0\\0.48697113,-0.04335170,0.49096596,-0.04642168,-0.10495866,0.40 098381,-0.25873668,-0.03222579,0.01130367,1.49333084,-0.03750753,-0.07 751387,0.01009468,0.30729973,0.16954954,0.00235486,0.00819493,-0.06247 181,0.02014841,0.00424939,0.10175734,-0.00768833,-0.00530571,0.0004355 3,-1.18083960,-0.25745956,-0.02412109,1.18705009,-0.00557312,0.0162078 3,-0.00190485,-0.25637087,-0.09217338,-0.00443309,0.26210084,0.0757673 3,-0.00001754,-0.00200103,0.01513120,-0.02227652,-0.00404151,-0.033966 82,0.02330349,0.00494646,0.01720522,-0.06278613,-0.03324995,0.05434056 ,-0.01523436,-0.02150569,0.02855548,-0.00077335,0.00195952,-0.00338109 ,0.07072139,-0.03309745,-0.12811168,0.12738546,-0.00392872,-0.00280970 ,0.00294508,0.00106248,0.00083777,0.00003664,0.04242219,0.13877754,0.0 5463313,0.12801114,-0.21810716,0.00500867,0.00049526,0.00351357,-0.002 26311,-0.00004912,-0.00043734,-0.05599514,-0.12944256,0.23583728,-0.12 510888,0.12575968,-0.00034328,-0.02655737,0.02703750,-0.00141397,0.001 19843,-0.00351345,0.00023874,0.00621839,-0.00709273,-0.00036650,0.1395 8456,0.12604380,-0.24388669,0.01122390,-0.00213916,0.01134350,0.000802 22,-0.00213326,-0.00208008,-0.00007638,0.00919373,-0.01231307,0.000974 96,-0.13236234,0.25742308,0.00010393,0.01075527,-0.04000940,0.00247957 ,-0.00092017,0.00068337,-0.00006064,0.00018316,0.00050872,-0.01417510, 0.02074062,0.00206692,0.00601083,-0.00560850,0.04832857,-0.03265112,-0 .01162652,-0.01931481,-0.01196283,-0.01786444,-0.02552370,0.00105276,0 .00139708,0.00213291,0.00185406,0.00063421,-0.00101705,0.00466487,0.00 139725,0.00564140,0.03704226,-0.00651401,-0.05766155,-0.04184054,-0.01 263519,-0.00839610,-0.01175852,0.00173521,0.00144053,0.00113582,0.0011 8020,0.00361914,0.00001032,-0.00982865,-0.01048674,-0.02515037,0.02606 242,0.07148473,-0.01065271,-0.04000165,-0.09552664,-0.01666380,-0.0098 7765,-0.00951565,0.00270581,0.00125744,0.00155902,-0.00934471,-0.02166 523,-0.02287326,-0.00412583,-0.00731619,-0.01157819,0.03808123,0.07760 329,0.13793472\\0.00011265,-0.00001668,-0.00006879,-0.00016037,-0.0000 3544,-0.00000236,0.00014620,0.00003711,0.00001029,-0.00004082,0.000002 09,0.00001892,-0.00004094,0.00000268,0.00001857,-0.00001672,0.00001024 ,0.00002336\\\@ The archive entry for this job was punched. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 29.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:06:39 2026.