Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385855/Gau-947662.inp" -scrdir="/scratch/webmo-1704971/385855/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 947663. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 dichloroacetonitrile ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.35491 0.732 0. N -2.39801 1.29555 0. H 0.80814 0.73144 0. Cl 0.12179 -1.00881 1.43703 Cl 0.12179 -1.00881 -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) 1.76 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(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,5,-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 -1.354906 0.732004 0.000000 3 7 0 -2.398008 1.295552 0.000000 4 1 0 0.808140 0.731444 0.000000 5 17 0 0.121789 -1.008812 1.437034 6 17 0 0.121789 -1.008812 -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 Cl 1.760000 2.697431 3.704664 2.358948 0.000000 6 Cl 1.760000 2.697431 3.704664 2.358948 2.874068 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.503355 -0.148319 0.000000 2 6 0 0.503355 1.391681 0.000000 3 7 0 0.503355 2.577281 0.000000 4 1 0 1.531017 -0.511652 0.000000 5 17 0 -0.326317 -0.734985 1.437034 6 17 0 -0.326317 -0.734985 -1.437034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3243813 2.9052841 1.6261541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 157 basis functions, 252 primitive gaussians, 167 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 240.9806389197 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= 157 RedAO= T EigKep= 4.22D-05 NBF= 97 60 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 97 60 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') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=115561668. 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) = -1052.01324159 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59438-101.59438 -14.35944 -10.36559 -10.25888 Alpha occ. eigenvalues -- -9.50905 -9.50904 -7.27439 -7.27439 -7.26341 Alpha occ. eigenvalues -- -7.26341 -7.26317 -7.26317 -0.96431 -0.92504 Alpha occ. eigenvalues -- -0.86659 -0.73224 -0.57886 -0.52502 -0.49923 Alpha occ. eigenvalues -- -0.40750 -0.38080 -0.38016 -0.36138 -0.35269 Alpha occ. eigenvalues -- -0.34768 -0.33763 Alpha virt. eigenvalues -- -0.06153 -0.05596 -0.02564 0.01012 0.02806 Alpha virt. eigenvalues -- 0.03142 0.03468 0.04571 0.06305 0.07774 Alpha virt. eigenvalues -- 0.07862 0.08512 0.08596 0.08957 0.11539 Alpha virt. eigenvalues -- 0.11965 0.12152 0.12611 0.15220 0.15564 Alpha virt. eigenvalues -- 0.16776 0.20514 0.23541 0.24152 0.24287 Alpha virt. eigenvalues -- 0.26422 0.31561 0.35078 0.36257 0.37234 Alpha virt. eigenvalues -- 0.38540 0.39557 0.40418 0.41458 0.42509 Alpha virt. eigenvalues -- 0.43080 0.43313 0.44524 0.47714 0.51259 Alpha virt. eigenvalues -- 0.53376 0.56821 0.59002 0.60278 0.62071 Alpha virt. eigenvalues -- 0.63693 0.64579 0.65909 0.70169 0.71530 Alpha virt. eigenvalues -- 0.72100 0.76063 0.83988 0.84860 0.85316 Alpha virt. eigenvalues -- 0.90150 0.91485 0.93179 1.03224 1.04268 Alpha virt. eigenvalues -- 1.04432 1.16756 1.17469 1.21156 1.23686 Alpha virt. eigenvalues -- 1.26640 1.27201 1.30100 1.38259 1.69675 Alpha virt. eigenvalues -- 1.75286 1.84990 1.89255 1.95342 2.07409 Alpha virt. eigenvalues -- 2.16624 2.22849 2.26072 2.29892 2.30374 Alpha virt. eigenvalues -- 2.33100 2.33187 2.34961 2.35826 2.39765 Alpha virt. eigenvalues -- 2.43175 2.44489 2.50076 2.50162 2.53754 Alpha virt. eigenvalues -- 2.60721 2.73364 2.79199 2.81817 2.86654 Alpha virt. eigenvalues -- 3.05275 3.20820 3.20870 3.25352 3.26243 Alpha virt. eigenvalues -- 3.35377 3.36799 3.39905 3.46275 3.48333 Alpha virt. eigenvalues -- 3.52866 3.65993 3.72419 3.97156 4.00446 Alpha virt. eigenvalues -- 4.05245 4.55300 4.76887 4.76928 5.06306 Alpha virt. eigenvalues -- 5.06527 5.53070 9.70539 9.73504 23.64753 Alpha virt. eigenvalues -- 23.98916 25.82127 25.86919 25.95766 26.01501 Alpha virt. eigenvalues -- 26.84221 27.28325 35.70588 215.70446 215.72708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.528259 -0.691518 0.170467 0.520045 0.131739 0.131739 2 C -0.691518 6.367963 0.386264 -0.127573 0.099919 0.099919 3 N 0.170467 0.386264 6.665977 0.001129 -0.010247 -0.010247 4 H 0.520045 -0.127573 0.001129 0.540314 -0.063207 -0.063207 5 Cl 0.131739 0.099919 -0.010247 -0.063207 16.885485 -0.011962 6 Cl 0.131739 0.099919 -0.010247 -0.063207 -0.011962 16.885485 Mulliken charges: 1 1 C 0.209269 2 C -0.134974 3 N -0.203342 4 H 0.192500 5 Cl -0.031727 6 Cl -0.031727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.401769 2 C -0.134974 3 N -0.203342 5 Cl -0.031727 6 Cl -0.031727 Electronic spatial extent (au): = 663.2222 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9363 Y= -2.7011 Z= -0.0000 Tot= 2.8588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1719 YY= -51.5798 ZZ= -42.0294 XY= -1.6786 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4218 YY= -6.9861 ZZ= 2.5643 XY= -1.6786 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2964 YYY= -35.5668 ZZZ= 0.0000 XYY= -6.2008 XXY= -5.5094 XXZ= 0.0000 XZZ= -5.2202 YZZ= -5.6271 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.6462 YYYY= -512.2055 ZZZZ= -340.9952 XXXY= -51.5746 XXXZ= -0.0000 YYYX= -63.1696 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -89.0060 XXZZ= -72.5730 YYZZ= -127.8631 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -10.7128 N-N= 2.409806389197D+02 E-N=-2.975427450333D+03 KE= 1.049143409333D+03 Symmetry A' KE= 5.851392895090D+02 Symmetry A" KE= 4.640041198238D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036026801 0.024693099 0.000000000 2 6 -0.033609354 0.019819339 -0.000000000 3 7 0.067281016 -0.035763970 -0.000000000 4 1 -0.002341348 -0.002523564 0.000000000 5 17 0.002348244 -0.003112452 0.014675707 6 17 0.002348244 -0.003112452 -0.014675707 ------------------------------------------------------------------- Cartesian Forces: Max 0.067281016 RMS 0.023224601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076194020 RMS 0.021502494 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 0.29539 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 0.25000 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 0.25000 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00238 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 0.05450 0.07241 0.10112 Eigenvalues --- 0.21240 0.23513 0.28519 0.29539 0.29539 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-1.26155705D-02 EMin= 4.52788138D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06108842 RMS(Int)= 0.00107755 Iteration 2 RMS(Cart)= 0.00121672 RMS(Int)= 0.00053258 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00053258 ClnCor: largest displacement from symmetrization is 4.97D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03720 0.00000 -0.12493 -0.12493 2.78525 R2 2.05980 -0.00343 0.00000 -0.00951 -0.00951 2.05029 R3 3.32592 0.01393 0.00000 0.04522 0.04556 3.37148 R4 3.32592 0.01393 0.00000 0.04522 0.04556 3.37148 R5 2.24046 -0.07619 0.00000 -0.06703 -0.06705 2.17341 A1 1.91063 0.00079 0.00000 -0.02006 -0.02024 1.89039 A2 1.91063 -0.00291 0.00000 0.00556 0.00555 1.91619 A3 1.91063 -0.00092 0.00000 0.00731 0.00555 1.91619 A4 1.91063 -0.00455 0.00000 -0.02833 -0.02837 1.88226 A5 1.91063 -0.00550 0.00000 -0.02905 -0.02837 1.88226 A6 1.91063 0.01309 0.00000 0.06457 0.06358 1.97422 A7 3.14159 0.00058 0.00000 0.00996 0.00478 3.14637 A8 3.14159 -0.00061 0.00000 -0.01061 -0.01485 3.12675 D1 -2.09440 0.00360 0.00000 0.03851 0.03813 -2.05626 D2 2.09440 -0.00297 0.00000 -0.03788 -0.03813 2.05626 D3 -2.09440 -0.00389 0.00000 -0.05083 -0.05255 -2.14694 D4 2.09440 -0.00092 0.00000 -0.01295 -0.01442 2.07998 Item Value Threshold Converged? Maximum Force 0.076194 0.000450 NO RMS Force 0.021502 0.000300 NO Maximum Displacement 0.134478 0.001800 NO RMS Displacement 0.061424 0.001200 NO Predicted change in Energy=-6.550271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037287 -0.008099 0.000000 2 6 0 -1.326623 0.706019 0.000000 3 7 0 -2.326845 1.273757 0.000000 4 1 0 0.759971 0.727793 0.000000 5 17 0 0.115222 -0.979432 1.488727 6 17 0 0.115222 -0.979432 -1.488727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473890 0.000000 3 N 2.623972 1.150118 0.000000 4 H 1.084969 2.086708 3.134726 0.000000 5 Cl 1.784112 2.671324 3.640997 2.355128 0.000000 6 Cl 1.784112 2.671324 3.640997 2.355128 2.977454 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.379948 0.297101 0.000000 2 6 0 -0.783017 1.202565 -0.000000 3 7 0 -1.683072 1.918577 -0.000000 4 1 0 1.281701 0.900425 0.000000 5 17 0 0.379948 -0.686131 1.488727 6 17 0 0.379948 -0.686131 -1.488727 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1256341 3.0785681 1.6173219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 157 basis functions, 252 primitive gaussians, 167 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 240.8620301974 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= 157 RedAO= T EigKep= 3.94D-05 NBF= 97 60 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 97 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385855/Gau-947663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.896354 0.000000 -0.000000 -0.443339 Ang= -52.63 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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=115561668. 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) = -1052.02039045 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0026 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 -0.012592688 0.012871083 -0.000000000 2 6 0.004983565 -0.005554786 -0.000000000 3 7 0.001878859 -0.000225832 -0.000000000 4 1 0.002830182 -0.002114944 0.000000000 5 17 0.001450041 -0.002487760 0.001990540 6 17 0.001450041 -0.002487760 -0.001990540 ------------------------------------------------------------------- Cartesian Forces: Max 0.012871083 RMS 0.004833355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008805976 RMS 0.002697998 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= -7.15D-03 DEPred=-6.55D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7386D-01 Trust test= 1.09D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25189 R2 0.00051 0.34869 R3 0.01243 -0.00022 0.29075 R4 0.01242 -0.00022 -0.00464 0.29076 R5 -0.03435 0.00626 0.01258 0.01257 1.14599 A1 -0.00826 -0.00070 0.00312 0.00312 -0.01685 A2 0.01351 0.00173 -0.00512 -0.00512 0.03336 A3 0.00969 0.00118 -0.00367 -0.00367 0.02333 A4 -0.00201 0.00039 0.00074 0.00074 0.00147 A5 -0.00222 0.00036 0.00082 0.00082 0.00092 A6 0.00816 -0.00119 -0.00300 -0.00300 -0.00222 A7 0.00099 0.00011 -0.00038 -0.00038 0.00228 A8 -0.00266 -0.00028 0.00100 0.00100 -0.00596 D1 -0.01376 -0.00199 0.00523 0.00523 -0.03620 D2 0.01131 0.00164 -0.00430 -0.00430 0.02979 D3 0.00816 0.00119 -0.00310 -0.00310 0.02158 D4 -0.00315 -0.00045 0.00120 0.00120 -0.00820 A1 A2 A3 A4 A5 A1 0.15916 A2 0.00053 0.25109 A3 0.00047 0.00058 0.25028 A4 -0.00101 0.00202 0.00141 0.16010 A5 -0.00102 0.00199 0.00139 0.00006 0.16003 A6 0.00357 -0.00691 -0.00485 -0.00016 -0.00005 A7 0.00006 0.00002 0.00000 0.00014 0.00014 A8 -0.00019 -0.00001 0.00002 -0.00036 -0.00036 D1 -0.00022 -0.00187 -0.00111 -0.00219 -0.00215 D2 0.00018 0.00154 0.00092 0.00180 0.00177 D3 0.00012 0.00114 0.00069 0.00131 0.00128 D4 -0.00006 -0.00040 -0.00024 -0.00050 -0.00049 A6 A7 A8 D1 D2 A6 0.24997 A7 -0.00048 0.04528 A8 0.00125 0.00001 0.04525 D1 0.00745 -0.00007 0.00014 0.00514 D2 -0.00613 0.00006 -0.00012 -0.00228 0.00426 D3 -0.00444 0.00004 -0.00009 -0.00168 0.00138 D4 0.00169 -0.00001 0.00003 0.00060 -0.00050 D3 D4 D3 0.00340 D4 -0.00036 0.00251 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04513 0.04528 0.05574 0.06619 0.10639 Eigenvalues --- 0.21625 0.24016 0.24822 0.29354 0.29539 Eigenvalues --- 0.34871 1.14928 RFO step: Lambda=-6.54528602D-04 EMin= 4.51321750D-02 Quartic linear search produced a step of 0.10398. Iteration 1 RMS(Cart)= 0.01126472 RMS(Int)= 0.00028600 Iteration 2 RMS(Cart)= 0.00024153 RMS(Int)= 0.00015809 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015809 ClnCor: largest displacement from symmetrization is 8.68D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78525 -0.00881 -0.01299 -0.02568 -0.03868 2.74657 R2 2.05029 0.00065 -0.00099 0.00265 0.00166 2.05195 R3 3.37148 0.00314 0.00474 0.00874 0.01498 3.38647 R4 3.37148 0.00314 0.00474 0.00873 0.01498 3.38647 R5 2.17341 -0.00175 -0.00697 0.00191 -0.00512 2.16829 A1 1.89039 0.00128 -0.00210 0.03632 0.03429 1.92469 A2 1.91619 0.00085 0.00058 0.00619 0.00805 1.92423 A3 1.91619 0.00132 0.00058 0.00654 0.00805 1.92423 A4 1.88226 -0.00004 -0.00295 -0.01197 -0.01612 1.86614 A5 1.88226 -0.00108 -0.00295 -0.01251 -0.01612 1.86614 A6 1.97422 -0.00225 0.00661 -0.02250 -0.01751 1.95671 A7 3.14637 0.00072 0.00050 0.01584 0.00857 3.15494 A8 3.12675 -0.00089 -0.00154 -0.01954 -0.02729 3.09946 D1 -2.05626 -0.00198 0.00397 -0.04006 -0.03622 -2.09248 D2 2.05626 0.00164 -0.00397 0.03994 0.03622 2.09248 D3 -2.14694 -0.00049 -0.00546 0.00301 -0.00395 -2.15089 D4 2.07998 -0.00213 -0.00150 -0.03692 -0.04017 2.03981 Item Value Threshold Converged? Maximum Force 0.008806 0.000450 NO RMS Force 0.002698 0.000300 NO Maximum Displacement 0.026230 0.001800 NO RMS Displacement 0.011207 0.001200 NO Predicted change in Energy=-3.988704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051167 0.005430 -0.000000 2 6 0 -1.328958 0.698027 -0.000000 3 7 0 -2.321144 1.274324 -0.000000 4 1 0 0.765032 0.721588 -0.000000 5 17 0 0.119965 -0.980481 1.486642 6 17 0 0.119965 -0.980481 -1.486642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453423 0.000000 3 N 2.600554 1.147411 0.000000 4 H 1.085847 2.094122 3.135283 0.000000 5 Cl 1.792041 2.669620 3.640502 2.350160 0.000000 6 Cl 1.792041 2.669620 3.640502 2.350160 2.973284 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.371355 0.307070 -0.000000 2 6 0 -0.769163 1.207991 0.000000 3 7 0 -1.648173 1.945481 0.000000 4 1 0 1.298007 0.873090 -0.000000 5 17 0 0.371355 -0.693583 1.486642 6 17 0 0.371355 -0.693583 -1.486642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1355223 3.0788911 1.6192653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 157 basis functions, 252 primitive gaussians, 167 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 241.0088981046 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= 157 RedAO= T EigKep= 3.68D-05 NBF= 97 60 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 97 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385855/Gau-947663.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.000000 0.000000 0.007373 Ang= 0.84 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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=115561668. 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) = -1052.02082123 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0025 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 -0.000068971 0.002339640 -0.000000000 2 6 0.003580360 -0.002123171 0.000000000 3 7 -0.004216869 0.002401657 -0.000000000 4 1 0.000058201 -0.000433630 0.000000000 5 17 0.000323639 -0.001092248 0.001370858 6 17 0.000323639 -0.001092248 -0.001370858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216869 RMS 0.001714333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004852648 RMS 0.001344442 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= -4.31D-04 DEPred=-3.99D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 8.4853D-01 2.8738D-01 Trust test= 1.08D+00 RLast= 9.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28927 R2 -0.00339 0.34894 R3 0.03117 -0.00068 0.27791 R4 0.03120 -0.00069 -0.01749 0.27790 R5 0.04519 -0.00019 0.01476 0.01477 1.24433 A1 0.04308 -0.00302 -0.01944 -0.01944 0.00857 A2 0.02007 0.00145 -0.00901 -0.00901 0.03430 A3 0.01247 0.00118 -0.00759 -0.00759 0.01948 A4 -0.02701 0.00150 0.01100 0.01100 -0.01283 A5 -0.01490 0.00073 0.00913 0.00913 -0.00089 A6 -0.02799 0.00059 0.01345 0.01345 -0.01722 A7 -0.00539 0.00054 -0.00020 -0.00020 -0.00572 A8 -0.00245 -0.00043 0.00363 0.00364 -0.00084 D1 0.01498 -0.00354 -0.00126 -0.00126 -0.00999 D2 -0.01235 0.00292 0.00101 0.00100 0.00813 D3 0.01015 0.00096 -0.00206 -0.00205 0.02567 D4 0.02250 -0.00196 -0.00306 -0.00306 0.01754 A1 A2 A3 A4 A5 A1 0.12427 A2 -0.00627 0.24982 A3 -0.00746 -0.00073 0.24914 A4 0.01421 0.00502 0.00502 0.15345 A5 0.01350 0.00453 0.00399 -0.00650 0.15465 A6 0.02991 -0.00170 0.00108 -0.01154 -0.01073 A7 -0.00140 -0.00002 0.00032 0.00095 0.00008 A8 0.00569 0.00089 0.00069 -0.00310 -0.00211 D1 -0.00598 -0.00351 -0.00392 -0.00002 0.00186 D2 0.00484 0.00288 0.00322 0.00005 -0.00151 D3 0.00289 0.00148 0.00082 -0.00006 0.00059 D4 -0.00195 -0.00140 -0.00240 -0.00012 0.00209 A6 A7 A8 D1 D2 A6 0.22963 A7 0.00051 0.04585 A8 -0.00307 -0.00040 0.04494 D1 0.01191 -0.00179 0.00264 0.00756 D2 -0.00974 0.00148 -0.00217 -0.00431 0.00596 D3 -0.00633 -0.00031 -0.00007 -0.00009 0.00007 D4 0.00340 -0.00179 0.00210 0.00423 -0.00351 D3 D4 D3 0.00350 D4 0.00104 0.00693 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04387 0.04581 0.05226 0.06683 0.10343 Eigenvalues --- 0.21604 0.22014 0.25263 0.29539 0.31851 Eigenvalues --- 0.34934 1.24793 RFO step: Lambda=-4.66908536D-05 EMin= 4.38665652D-02 Quartic linear search produced a step of 0.04829. Iteration 1 RMS(Cart)= 0.00311017 RMS(Int)= 0.00001435 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00001323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001323 ClnCor: largest displacement from symmetrization is 8.25D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74657 0.00069 -0.00187 0.00168 -0.00019 2.74639 R2 2.05195 -0.00024 0.00008 -0.00081 -0.00073 2.05122 R3 3.38647 0.00177 0.00072 0.00648 0.00708 3.39355 R4 3.38647 0.00177 0.00072 0.00648 0.00708 3.39355 R5 2.16829 0.00485 -0.00025 0.00387 0.00363 2.17192 A1 1.92469 0.00011 0.00166 0.00247 0.00413 1.92882 A2 1.92423 0.00014 0.00039 0.00120 0.00149 1.92572 A3 1.92423 0.00021 0.00039 0.00122 0.00149 1.92572 A4 1.86614 0.00002 -0.00078 -0.00171 -0.00249 1.86365 A5 1.86614 -0.00011 -0.00078 -0.00178 -0.00249 1.86365 A6 1.95671 -0.00037 -0.00085 -0.00150 -0.00224 1.95447 A7 3.15494 -0.00004 0.00041 -0.00115 -0.00008 3.15486 A8 3.09946 0.00005 -0.00132 0.00111 0.00031 3.09977 D1 -2.09248 -0.00022 -0.00175 -0.00262 -0.00432 -2.09681 D2 2.09248 0.00018 0.00175 0.00260 0.00432 2.09681 D3 -2.15089 -0.00007 -0.00019 -0.00138 -0.00141 -2.15230 D4 2.03981 -0.00025 -0.00194 -0.00397 -0.00573 2.03408 Item Value Threshold Converged? Maximum Force 0.004853 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.005901 0.001800 NO RMS Displacement 0.003030 0.001200 NO Predicted change in Energy=-2.438202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052202 0.007208 -0.000000 2 6 0 -1.330120 0.699362 0.000000 3 7 0 -2.324266 1.276105 0.000000 4 1 0 0.766437 0.719986 -0.000000 5 17 0 0.121723 -0.982035 1.488624 6 17 0 0.121723 -0.982035 -1.488624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453325 0.000000 3 N 2.602379 1.149330 0.000000 4 H 1.085460 2.096659 3.140337 0.000000 5 Cl 1.795787 2.674125 3.646651 2.351283 0.000000 6 Cl 1.795787 2.674125 3.646651 2.351283 2.977247 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.370907 0.308701 -0.000000 2 6 0 -0.767853 1.211684 -0.000000 3 7 0 -1.647112 1.951862 -0.000000 4 1 0 1.300605 0.868956 0.000000 5 17 0 0.370907 -0.695715 1.488624 6 17 0 0.370907 -0.695715 -1.488624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1273354 3.0681655 1.6142144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 157 basis functions, 252 primitive gaussians, 167 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 240.6444896633 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= 157 RedAO= T EigKep= 3.70D-05 NBF= 97 60 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 97 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385855/Gau-947663.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000937 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=115561668. 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) = -1052.02084835 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0026 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 0.000348308 0.000629954 -0.000000000 2 6 0.000100209 -0.000150565 -0.000000000 3 7 -0.000307569 0.000138235 0.000000000 4 1 -0.000065163 -0.000096449 0.000000000 5 17 -0.000037893 -0.000260587 0.000238341 6 17 -0.000037893 -0.000260587 -0.000238341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629954 RMS 0.000227355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337473 RMS 0.000167418 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= -2.71D-05 DEPred=-2.44D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.5017D-02 Trust test= 1.11D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28176 R2 -0.00343 0.34862 R3 0.02756 0.00297 0.26464 R4 0.02758 0.00296 -0.03075 0.26465 R5 0.02116 0.01112 -0.00930 -0.00929 1.23441 A1 0.03028 -0.00588 -0.01311 -0.01312 -0.02745 A2 0.01774 0.00268 -0.01731 -0.01731 0.01469 A3 0.01102 0.00218 -0.01034 -0.01034 0.01746 A4 -0.02162 0.00287 0.00954 0.00954 0.01016 A5 -0.01198 0.00138 0.00511 0.00511 0.00075 A6 -0.01666 0.00112 0.01266 0.01267 0.00530 A7 -0.00427 0.00104 -0.00139 -0.00139 -0.00174 A8 -0.00199 -0.00021 0.00107 0.00107 -0.00671 D1 0.00970 -0.00678 0.00898 0.00899 -0.02237 D2 -0.00801 0.00560 -0.00764 -0.00764 0.01780 D3 0.00947 0.00181 -0.01290 -0.01290 -0.00204 D4 0.01748 -0.00379 -0.00526 -0.00526 -0.01985 A1 A2 A3 A4 A5 A1 0.11398 A2 -0.00967 0.24746 A3 -0.00929 -0.00235 0.24884 A4 0.01599 0.00702 0.00643 0.15419 A5 0.01341 0.00578 0.00399 -0.00578 0.15619 A6 0.04601 0.00160 0.00218 -0.01799 -0.01303 A7 -0.00102 0.00014 0.00051 0.00122 0.00024 A8 0.00668 0.00059 0.00017 -0.00350 -0.00198 D1 -0.00687 -0.00348 -0.00418 -0.00222 0.00039 D2 0.00554 0.00283 0.00340 0.00189 -0.00026 D3 0.00039 0.00023 -0.00135 0.00128 0.00291 D4 -0.00515 -0.00260 -0.00474 -0.00060 0.00317 A6 A7 A8 D1 D2 A6 0.21460 A7 -0.00092 0.04590 A8 -0.00346 -0.00058 0.04491 D1 0.01841 -0.00211 0.00370 0.00909 D2 -0.01505 0.00174 -0.00304 -0.00556 0.00698 D3 -0.00361 -0.00029 0.00015 0.00017 -0.00011 D4 0.01143 -0.00204 0.00318 0.00573 -0.00471 D3 D4 D3 0.00503 D4 0.00276 0.00985 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04411 0.04570 0.05037 0.07013 0.10361 Eigenvalues --- 0.20487 0.21810 0.25035 0.29539 0.30387 Eigenvalues --- 0.34883 1.23579 RFO step: Lambda=-1.69118565D-06 EMin= 4.41087569D-02 Quartic linear search produced a step of 0.15229. Iteration 1 RMS(Cart)= 0.00124809 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 4.36D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74639 0.00018 -0.00003 0.00018 0.00015 2.74653 R2 2.05122 -0.00011 -0.00011 -0.00029 -0.00041 2.05082 R3 3.39355 0.00034 0.00108 0.00070 0.00171 3.39525 R4 3.39355 0.00034 0.00108 0.00071 0.00171 3.39525 R5 2.17192 0.00034 0.00055 -0.00025 0.00030 2.17222 A1 1.92882 0.00004 0.00063 0.00110 0.00173 1.93055 A2 1.92572 0.00001 0.00023 -0.00093 -0.00078 1.92494 A3 1.92572 -0.00006 0.00023 -0.00095 -0.00078 1.92494 A4 1.86365 0.00007 -0.00038 0.00101 0.00067 1.86433 A5 1.86365 0.00011 -0.00038 0.00103 0.00067 1.86433 A6 1.95447 -0.00016 -0.00034 -0.00109 -0.00137 1.95310 A7 3.15486 -0.00003 -0.00001 -0.00069 -0.00031 3.15455 A8 3.09977 0.00004 0.00005 0.00084 0.00120 3.10097 D1 -2.09681 -0.00010 -0.00066 -0.00141 -0.00206 -2.09886 D2 2.09681 0.00008 0.00066 0.00141 0.00206 2.09886 D3 -2.15230 0.00014 -0.00021 0.00267 0.00254 -2.14977 D4 2.03408 0.00006 -0.00087 0.00126 0.00048 2.03456 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.002473 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-1.309003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051489 0.008498 -0.000000 2 6 0 -1.329938 0.699836 -0.000000 3 7 0 -2.325061 1.275215 -0.000000 4 1 0 0.767746 0.720264 -0.000000 5 17 0 0.120918 -0.982556 1.488686 6 17 0 0.120918 -0.982556 -1.488686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453403 0.000000 3 N 2.602634 1.149491 0.000000 4 H 1.085245 2.097784 3.142201 0.000000 5 Cl 1.796691 2.674250 3.646440 2.352482 0.000000 6 Cl 1.796691 2.674250 3.646440 2.352482 2.977373 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.371796 0.310672 -0.000000 2 6 0 -0.769249 1.210893 -0.000000 3 7 0 -1.651035 1.948310 -0.000000 4 1 0 1.300898 0.871499 -0.000000 5 17 0 0.371796 -0.695266 1.488686 6 17 0 0.371796 -0.695266 -1.488686 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1263218 3.0677883 1.6142458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 157 basis functions, 252 primitive gaussians, 167 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 240.6031052903 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= 157 RedAO= T EigKep= 3.69D-05 NBF= 97 60 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 97 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385855/Gau-947663.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000848 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=115561668. 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) = -1052.02084971 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0026 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 0.000041636 0.000003959 -0.000000000 2 6 -0.000062560 0.000069579 -0.000000000 3 7 0.000023865 -0.000036031 -0.000000000 4 1 -0.000009046 -0.000017023 -0.000000000 5 17 0.000003053 -0.000010242 0.000029944 6 17 0.000003053 -0.000010242 -0.000029944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069579 RMS 0.000028641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050122 RMS 0.000021293 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= -1.37D-06 DEPred=-1.31D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-03 DXNew= 8.4853D-01 1.6361D-02 Trust test= 1.04D+00 RLast= 5.45D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27700 R2 -0.00068 0.34732 R3 0.02335 0.00502 0.26358 R4 0.02338 0.00501 -0.03179 0.26363 R5 0.02301 0.01231 -0.00414 -0.00411 1.27172 A1 0.02378 -0.00309 -0.02543 -0.02543 -0.05626 A2 0.02601 -0.00699 0.01810 0.01810 0.05651 A3 0.01831 -0.00449 0.01223 0.01223 0.04360 A4 -0.02516 0.00823 -0.00756 -0.00756 -0.00036 A5 -0.01513 0.00405 -0.00118 -0.00117 0.00020 A6 -0.01113 -0.00220 0.02413 0.02414 0.02074 A7 -0.00413 0.00116 -0.00198 -0.00198 -0.00172 A8 -0.00484 0.00156 -0.00393 -0.00392 -0.01251 D1 0.00782 -0.00581 0.00248 0.00248 -0.04127 D2 -0.00643 0.00470 -0.00185 -0.00185 0.03392 D3 0.01140 -0.00336 0.00966 0.00966 0.02733 D4 0.01783 -0.00806 0.01151 0.01151 -0.00659 A1 A2 A3 A4 A5 A1 0.10325 A2 0.00150 0.23268 A3 -0.00036 -0.01678 0.23631 A4 0.00766 0.02095 0.01742 0.14639 A5 0.00768 0.01754 0.01237 -0.01095 0.15355 A6 0.06449 -0.02191 -0.01397 -0.00764 -0.00830 A7 -0.00082 -0.00052 0.00004 0.00177 0.00055 A8 0.00529 0.00415 0.00337 -0.00626 -0.00422 D1 -0.00537 -0.00990 -0.00684 -0.00307 -0.00239 D2 0.00435 0.00817 0.00556 0.00266 0.00215 D3 0.00371 0.00107 -0.00385 0.00614 0.00897 D4 -0.00064 -0.00710 -0.00941 0.00348 0.00682 A6 A7 A8 D1 D2 A6 0.19422 A7 -0.00145 0.04601 A8 -0.00061 -0.00044 0.04386 D1 0.02400 -0.00229 0.00430 0.01535 D2 -0.01988 0.00189 -0.00353 -0.01086 0.01147 D3 -0.01668 -0.00059 0.00060 -0.00724 0.00616 D4 0.00321 -0.00247 0.00413 0.00362 -0.00294 D3 D4 D3 0.01209 D4 0.00356 0.00887 ITU= 1 1 1 1 0 Eigenvalues --- 0.04258 0.04477 0.05004 0.06989 0.10324 Eigenvalues --- 0.21294 0.21757 0.25054 0.29504 0.29539 Eigenvalues --- 0.34770 1.27355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.72068200D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05970 -0.05970 Iteration 1 RMS(Cart)= 0.00020555 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.87D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74653 0.00005 0.00001 0.00015 0.00016 2.74670 R2 2.05082 -0.00002 -0.00002 -0.00003 -0.00006 2.05076 R3 3.39525 0.00003 0.00010 0.00003 0.00010 3.39536 R4 3.39525 0.00003 0.00010 0.00003 0.00010 3.39536 R5 2.17222 -0.00004 0.00002 -0.00004 -0.00003 2.17220 A1 1.93055 0.00001 0.00010 0.00000 0.00011 1.93066 A2 1.92494 -0.00001 -0.00005 0.00002 -0.00005 1.92488 A3 1.92494 -0.00001 -0.00005 0.00002 -0.00005 1.92488 A4 1.86433 -0.00001 0.00004 -0.00009 -0.00003 1.86429 A5 1.86433 -0.00001 0.00004 -0.00009 -0.00003 1.86429 A6 1.95310 0.00002 -0.00008 0.00013 0.00007 1.95318 A7 3.15455 -0.00002 -0.00002 -0.00035 -0.00021 3.15435 A8 3.10097 0.00002 0.00007 0.00049 0.00069 3.10166 D1 -2.09886 0.00000 -0.00012 0.00004 -0.00008 -2.09894 D2 2.09886 -0.00000 0.00012 -0.00004 0.00008 2.09894 D3 -2.14977 -0.00000 0.00015 -0.00013 0.00006 -2.14971 D4 2.03456 -0.00000 0.00003 -0.00009 -0.00002 2.03454 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.896134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4534 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,5) 1.7967 -DE/DX = 0.0 ! ! R4 R(1,6) 1.7967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1495 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.6124 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2908 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.2908 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.8181 -DE/DX = 0.0 ! ! A5 A(4,1,6) 106.8181 -DE/DX = 0.0 ! ! A6 A(5,1,6) 111.9045 -DE/DX = 0.0 ! ! A7 L(1,2,3,5,-1) 180.7427 -DE/DX = 0.0 ! ! A8 L(1,2,3,5,-2) 177.6724 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.2558 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.2558 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -123.1725 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 116.5717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051489 0.008498 -0.000000 2 6 0 -1.329938 0.699836 -0.000000 3 7 0 -2.325061 1.275215 -0.000000 4 1 0 0.767746 0.720264 -0.000000 5 17 0 0.120918 -0.982556 1.488686 6 17 0 0.120918 -0.982556 -1.488686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453403 0.000000 3 N 2.602634 1.149491 0.000000 4 H 1.085245 2.097784 3.142201 0.000000 5 Cl 1.796691 2.674250 3.646440 2.352482 0.000000 6 Cl 1.796691 2.674250 3.646440 2.352482 2.977373 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.371796 0.310672 -0.000000 2 6 0 -0.769249 1.210893 -0.000000 3 7 0 -1.651035 1.948310 -0.000000 4 1 0 1.300898 0.871499 -0.000000 5 17 0 0.371796 -0.695266 1.488686 6 17 0 0.371796 -0.695266 -1.488686 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1263218 3.0677883 1.6142458 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59423-101.59423 -14.35388 -10.35997 -10.24959 Alpha occ. eigenvalues -- -9.50814 -9.50814 -7.27357 -7.27357 -7.26262 Alpha occ. eigenvalues -- -7.26262 -7.26226 -7.26226 -0.96633 -0.93214 Alpha occ. eigenvalues -- -0.86301 -0.74902 -0.58454 -0.51928 -0.49909 Alpha occ. eigenvalues -- -0.40624 -0.38694 -0.38487 -0.36306 -0.35487 Alpha occ. eigenvalues -- -0.34684 -0.34062 Alpha virt. eigenvalues -- -0.07233 -0.06364 -0.02373 0.01677 0.03434 Alpha virt. eigenvalues -- 0.03493 0.03517 0.05183 0.07264 0.07794 Alpha virt. eigenvalues -- 0.08050 0.08589 0.08730 0.09568 0.11319 Alpha virt. eigenvalues -- 0.11841 0.11948 0.14049 0.14908 0.16605 Alpha virt. eigenvalues -- 0.16957 0.20106 0.23974 0.24282 0.24556 Alpha virt. eigenvalues -- 0.26803 0.32085 0.35111 0.36897 0.37671 Alpha virt. eigenvalues -- 0.38790 0.39751 0.40391 0.41901 0.42468 Alpha virt. eigenvalues -- 0.43032 0.43572 0.44482 0.47098 0.51213 Alpha virt. eigenvalues -- 0.52931 0.56592 0.58771 0.60435 0.61433 Alpha virt. eigenvalues -- 0.63541 0.65144 0.66606 0.69773 0.71205 Alpha virt. eigenvalues -- 0.71262 0.78494 0.84041 0.84895 0.85486 Alpha virt. eigenvalues -- 0.91536 0.91865 0.97267 1.02225 1.03457 Alpha virt. eigenvalues -- 1.03685 1.17063 1.18132 1.24317 1.26835 Alpha virt. eigenvalues -- 1.27846 1.29587 1.34522 1.39901 1.73123 Alpha virt. eigenvalues -- 1.77008 1.86372 1.90212 1.97841 2.12194 Alpha virt. eigenvalues -- 2.18091 2.22260 2.27036 2.28923 2.31123 Alpha virt. eigenvalues -- 2.32096 2.32869 2.34508 2.36258 2.40661 Alpha virt. eigenvalues -- 2.43921 2.44182 2.50583 2.51167 2.51434 Alpha virt. eigenvalues -- 2.59217 2.72687 2.79712 2.83846 2.85638 Alpha virt. eigenvalues -- 3.08726 3.19330 3.20100 3.24666 3.25260 Alpha virt. eigenvalues -- 3.30042 3.34682 3.38164 3.47097 3.50500 Alpha virt. eigenvalues -- 3.51972 3.67539 3.79781 4.05051 4.05205 Alpha virt. eigenvalues -- 4.08496 4.61381 4.77468 4.77596 5.09950 Alpha virt. eigenvalues -- 5.10053 5.64048 9.71249 9.72345 23.68438 Alpha virt. eigenvalues -- 24.12386 25.80684 25.85113 25.95901 25.99612 Alpha virt. eigenvalues -- 26.83284 27.16974 35.79333 215.71190 215.71287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.652076 -0.835767 0.219544 0.512777 0.137733 0.137733 2 C -0.835767 6.603334 0.297841 -0.130144 0.101480 0.101480 3 N 0.219544 0.297841 6.706635 0.000369 -0.011715 -0.011715 4 H 0.512777 -0.130144 0.000369 0.539756 -0.060652 -0.060652 5 Cl 0.137733 0.101480 -0.011715 -0.060652 16.856191 -0.005406 6 Cl 0.137733 0.101480 -0.011715 -0.060652 -0.005406 16.856191 Mulliken charges: 1 1 C 0.175903 2 C -0.138224 3 N -0.200961 4 H 0.198547 5 Cl -0.017632 6 Cl -0.017632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.374449 2 C -0.138224 3 N -0.200961 5 Cl -0.017632 6 Cl -0.017632 Electronic spatial extent (au): = 664.5534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5130 Y= -0.7736 Z= 0.0000 Tot= 2.6293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3614 YY= -46.0121 ZZ= -41.9012 XY= 5.6523 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9365 YY= -1.5872 ZZ= 2.5237 XY= 5.6523 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.7345 YYY= -18.2833 ZZZ= 0.0000 XYY= 12.8596 XXY= -9.1982 XXZ= 0.0000 XZZ= 1.2522 YZZ= -7.1506 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.9606 YYYY= -329.2534 ZZZZ= -361.0951 XXXY= 108.0139 XXXZ= 0.0000 YYYX= 110.9409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -102.6054 XXZZ= -98.1118 YYZZ= -105.7372 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 27.0862 N-N= 2.406031052903D+02 E-N=-2.974831834398D+03 KE= 1.049334121452D+03 Symmetry A' KE= 5.854536367376D+02 Symmetry A" KE= 4.638804847147D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H1Cl2N1\ESSELMAN\17-J un-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2NCl dichloroacetonitri le\\0,1\C,-0.0514887819,0.0084976448,0.\C,-1.3299379498,0.699836497,0. \N,-2.3250611183,1.2752145029,0.\H,0.7677461126,0.7202638398,0.\Cl,0.1 209176307,-0.9825564117,1.4886862574\Cl,0.1209176307,-0.9825564117,-1. 4886862574\\Version=ES64L-G16RevC.01\State=1-A'\HF=-1052.0208497\RMSD= 1.715e-09\RMSF=2.864e-05\Dipole=1.0262123,-0.1304071,0.\Quadrupole=-2. 1296155,0.2533063,1.8763092,4.0371208,0.,0.\PG=CS [SG(C2H1N1),X(Cl2)]\ \@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 4 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:07:19 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-1704971/385855/Gau-947663.chk" ---------------------------- C2H2NCl dichloroacetonitrile ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0514887819,0.0084976448,0. C,0,-1.3299379498,0.699836497,0. N,0,-2.3250611183,1.2752145029,0. H,0,0.7677461126,0.7202638398,0. Cl,0,0.1209176307,-0.9825564117,1.4886862574 Cl,0,0.1209176307,-0.9825564117,-1.4886862574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4534 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0852 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.7967 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.7967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1495 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.6124 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2908 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.2908 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 106.8181 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 106.8181 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 111.9045 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,5,-1) 180.7427 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,5,-2) 177.6724 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -120.2558 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 120.2558 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -123.1725 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 116.5717 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 -0.051489 0.008498 -0.000000 2 6 0 -1.329938 0.699836 -0.000000 3 7 0 -2.325061 1.275215 -0.000000 4 1 0 0.767746 0.720264 0.000000 5 17 0 0.120918 -0.982556 1.488686 6 17 0 0.120918 -0.982556 -1.488686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453403 0.000000 3 N 2.602634 1.149491 0.000000 4 H 1.085245 2.097784 3.142201 0.000000 5 Cl 1.796691 2.674250 3.646440 2.352482 0.000000 6 Cl 1.796691 2.674250 3.646440 2.352482 2.977373 6 6 Cl 0.000000 Stoichiometry C2HCl2N Framework group CS[SG(C2HN),X(Cl2)] 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 0.371796 0.310672 0.000000 2 6 0 -0.769249 1.210893 -0.000000 3 7 0 -1.651035 1.948310 -0.000000 4 1 0 1.300898 0.871499 0.000000 5 17 0 0.371796 -0.695266 1.488686 6 17 0 0.371796 -0.695266 -1.488686 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1263218 3.0677883 1.6142458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 157 basis functions, 252 primitive gaussians, 167 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 240.6031052903 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= 157 RedAO= T EigKep= 3.69D-05 NBF= 97 60 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 97 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385855/Gau-947663.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=115561668. 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) = -1052.02084971 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0026 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 157 NOA= 27 NOB= 27 NVA= 130 NVB= 130 **** Warning!!: The largest alpha MO coefficient is 0.65768257D+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=115564656. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.95D-14 5.56D-09 XBig12= 5.09D+01 2.94D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.95D-14 5.56D-09 XBig12= 2.25D+01 1.11D+00. 18 vectors produced by pass 2 Test12= 1.95D-14 5.56D-09 XBig12= 1.80D+00 2.45D-01. 18 vectors produced by pass 3 Test12= 1.95D-14 5.56D-09 XBig12= 1.56D-02 3.16D-02. 18 vectors produced by pass 4 Test12= 1.95D-14 5.56D-09 XBig12= 4.98D-05 1.46D-03. 18 vectors produced by pass 5 Test12= 1.95D-14 5.56D-09 XBig12= 8.52D-08 4.88D-05. 11 vectors produced by pass 6 Test12= 1.95D-14 5.56D-09 XBig12= 1.55D-10 2.29D-06. 3 vectors produced by pass 7 Test12= 1.95D-14 5.56D-09 XBig12= 2.95D-13 1.37D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 54.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59423-101.59423 -14.35388 -10.35997 -10.24959 Alpha occ. eigenvalues -- -9.50814 -9.50814 -7.27357 -7.27357 -7.26262 Alpha occ. eigenvalues -- -7.26262 -7.26226 -7.26226 -0.96633 -0.93214 Alpha occ. eigenvalues -- -0.86301 -0.74902 -0.58454 -0.51928 -0.49909 Alpha occ. eigenvalues -- -0.40624 -0.38694 -0.38487 -0.36306 -0.35487 Alpha occ. eigenvalues -- -0.34684 -0.34062 Alpha virt. eigenvalues -- -0.07233 -0.06364 -0.02373 0.01677 0.03434 Alpha virt. eigenvalues -- 0.03493 0.03517 0.05183 0.07264 0.07794 Alpha virt. eigenvalues -- 0.08050 0.08589 0.08730 0.09568 0.11319 Alpha virt. eigenvalues -- 0.11841 0.11948 0.14049 0.14908 0.16605 Alpha virt. eigenvalues -- 0.16957 0.20106 0.23974 0.24282 0.24556 Alpha virt. eigenvalues -- 0.26803 0.32085 0.35111 0.36897 0.37671 Alpha virt. eigenvalues -- 0.38790 0.39751 0.40391 0.41901 0.42468 Alpha virt. eigenvalues -- 0.43032 0.43572 0.44482 0.47098 0.51213 Alpha virt. eigenvalues -- 0.52931 0.56592 0.58771 0.60435 0.61433 Alpha virt. eigenvalues -- 0.63541 0.65144 0.66606 0.69773 0.71205 Alpha virt. eigenvalues -- 0.71262 0.78494 0.84041 0.84895 0.85486 Alpha virt. eigenvalues -- 0.91536 0.91865 0.97267 1.02225 1.03457 Alpha virt. eigenvalues -- 1.03685 1.17063 1.18132 1.24317 1.26835 Alpha virt. eigenvalues -- 1.27846 1.29587 1.34522 1.39901 1.73123 Alpha virt. eigenvalues -- 1.77008 1.86372 1.90212 1.97841 2.12194 Alpha virt. eigenvalues -- 2.18091 2.22260 2.27036 2.28923 2.31123 Alpha virt. eigenvalues -- 2.32096 2.32869 2.34508 2.36258 2.40661 Alpha virt. eigenvalues -- 2.43921 2.44182 2.50583 2.51167 2.51434 Alpha virt. eigenvalues -- 2.59217 2.72687 2.79712 2.83846 2.85638 Alpha virt. eigenvalues -- 3.08726 3.19330 3.20100 3.24666 3.25260 Alpha virt. eigenvalues -- 3.30042 3.34682 3.38164 3.47097 3.50500 Alpha virt. eigenvalues -- 3.51972 3.67539 3.79781 4.05051 4.05205 Alpha virt. eigenvalues -- 4.08496 4.61381 4.77468 4.77596 5.09950 Alpha virt. eigenvalues -- 5.10053 5.64048 9.71249 9.72345 23.68438 Alpha virt. eigenvalues -- 24.12386 25.80684 25.85113 25.95901 25.99612 Alpha virt. eigenvalues -- 26.83284 27.16974 35.79333 215.71190 215.71287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.652076 -0.835767 0.219544 0.512777 0.137733 0.137733 2 C -0.835767 6.603334 0.297841 -0.130144 0.101480 0.101480 3 N 0.219544 0.297841 6.706635 0.000369 -0.011715 -0.011715 4 H 0.512777 -0.130144 0.000369 0.539756 -0.060652 -0.060652 5 Cl 0.137733 0.101480 -0.011715 -0.060652 16.856191 -0.005406 6 Cl 0.137733 0.101480 -0.011715 -0.060652 -0.005406 16.856191 Mulliken charges: 1 1 C 0.175903 2 C -0.138224 3 N -0.200961 4 H 0.198547 5 Cl -0.017632 6 Cl -0.017632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.374449 2 C -0.138224 3 N -0.200961 5 Cl -0.017632 6 Cl -0.017632 APT charges: 1 1 C 0.789038 2 C -0.043116 3 N -0.200534 4 H 0.005382 5 Cl -0.275385 6 Cl -0.275385 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.794420 2 C -0.043116 3 N -0.200534 5 Cl -0.275385 6 Cl -0.275385 Electronic spatial extent (au): = 664.5534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5130 Y= -0.7736 Z= 0.0000 Tot= 2.6293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3614 YY= -46.0121 ZZ= -41.9012 XY= 5.6523 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9365 YY= -1.5872 ZZ= 2.5237 XY= 5.6523 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.7345 YYY= -18.2833 ZZZ= 0.0000 XYY= 12.8596 XXY= -9.1982 XXZ= -0.0000 XZZ= 1.2522 YZZ= -7.1506 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.9606 YYYY= -329.2534 ZZZZ= -361.0951 XXXY= 108.0139 XXXZ= 0.0000 YYYX= 110.9409 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -102.6054 XXZZ= -98.1118 YYZZ= -105.7372 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 27.0862 N-N= 2.406031052903D+02 E-N=-2.974831834441D+03 KE= 1.049334121436D+03 Symmetry A' KE= 5.854536367601D+02 Symmetry A" KE= 4.638804846756D+02 Exact polarizability: 49.220 -11.761 54.892 0.000 -0.000 59.694 Approx polarizability: 79.214 -19.139 85.755 -0.000 -0.000 90.080 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 --- -4.1790 -1.2144 -0.0039 -0.0019 -0.0008 2.2890 Low frequencies --- 161.1464 222.8603 273.5050 Diagonal vibrational polarizability: 2.9357674 2.6967770 13.2400998 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 -- 161.1464 222.8603 273.5050 Red. masses -- 17.7111 10.8466 18.7879 Frc consts -- 0.2710 0.3174 0.8281 IR Inten -- 4.3285 4.3212 2.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.25 -0.34 0.03 -0.00 -0.25 -0.35 0.00 2 6 0.00 -0.00 -0.07 -0.43 -0.02 -0.00 -0.25 -0.38 0.00 3 7 0.00 -0.00 0.80 0.01 0.52 0.00 0.23 0.19 -0.00 4 1 0.00 -0.00 -0.25 -0.50 0.30 -0.00 -0.34 -0.19 0.00 5 17 -0.21 0.24 -0.10 0.14 -0.11 -0.12 0.04 0.09 0.41 6 17 0.21 -0.24 -0.10 0.14 -0.11 0.12 0.04 0.09 -0.41 4 5 6 A' A" A' Frequencies -- 472.6936 499.5530 704.3649 Red. masses -- 14.3231 13.5515 6.8327 Frc consts -- 1.8856 1.9925 1.9973 IR Inten -- 3.5065 12.2816 12.1035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 -0.00 -0.00 -0.00 0.13 0.36 0.49 -0.00 2 6 0.17 0.72 0.00 0.00 0.00 0.91 -0.19 -0.17 0.00 3 7 -0.41 0.08 0.00 0.00 -0.00 -0.24 0.01 0.08 -0.00 4 1 0.12 -0.31 -0.00 -0.00 -0.00 -0.13 0.25 0.68 -0.00 5 17 0.07 -0.15 0.20 -0.06 0.13 -0.13 -0.03 -0.08 0.08 6 17 0.07 -0.15 -0.20 0.06 -0.13 -0.13 -0.03 -0.08 -0.08 7 8 9 A" A' A" Frequencies -- 735.5147 978.5658 1212.3573 Red. masses -- 9.4889 5.5190 1.0694 Frc consts -- 3.0245 3.1138 0.9261 IR Inten -- 144.2891 32.5134 13.7781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.78 0.41 -0.33 -0.00 -0.00 0.00 -0.07 2 6 -0.00 -0.00 -0.23 -0.20 0.03 0.00 -0.00 -0.00 0.01 3 7 -0.00 0.00 0.06 -0.20 0.19 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.00 0.55 0.55 -0.55 0.00 0.00 -0.00 1.00 5 17 0.02 0.07 -0.11 -0.00 0.02 -0.02 0.01 0.01 -0.00 6 17 -0.02 -0.07 -0.11 -0.00 0.02 0.02 -0.01 -0.01 -0.00 10 11 12 A' A' A' Frequencies -- 1279.5650 2349.0469 3139.8599 Red. masses -- 1.2240 12.6548 1.0860 Frc consts -- 1.1808 41.1423 6.3082 IR Inten -- 12.4367 1.2629 4.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.00 -0.08 0.06 -0.00 -0.07 -0.04 -0.00 2 6 0.03 0.04 0.00 0.62 -0.51 0.00 -0.00 0.00 0.00 3 7 -0.02 0.00 -0.00 -0.45 0.38 -0.00 0.00 -0.00 -0.00 4 1 -0.49 0.86 0.00 -0.05 0.03 0.00 0.86 0.50 0.00 5 17 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 17 -0.01 -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 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 108.94860 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 577.273013 588.287404 1118.008903 X -0.584000 0.000000 0.811754 Y 0.811754 -0.000000 0.584000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15004 0.14723 0.07747 Rotational constants (GHZ): 3.12632 3.06779 1.61425 Zero-point vibrational energy 71949.6 (Joules/Mol) 17.19637 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.85 320.65 393.51 680.10 718.75 (Kelvin) 1013.42 1058.24 1407.94 1744.31 1841.01 3379.75 4517.56 Zero-point correction= 0.027404 (Hartree/Particle) Thermal correction to Energy= 0.032589 Thermal correction to Enthalpy= 0.033533 Thermal correction to Gibbs Free Energy= -0.002377 Sum of electronic and zero-point Energies= -1051.993446 Sum of electronic and thermal Energies= -1051.988261 Sum of electronic and thermal Enthalpies= -1051.987317 Sum of electronic and thermal Free Energies= -1052.023227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.450 16.285 75.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.973 Rotational 0.889 2.981 27.431 Vibrational 18.672 10.324 8.174 Vibration 1 0.622 1.890 2.536 Vibration 2 0.649 1.806 1.936 Vibration 3 0.676 1.722 1.574 Vibration 4 0.830 1.311 0.730 Vibration 5 0.855 1.251 0.659 Q Log10(Q) Ln(Q) Total Bot 0.123975D+02 1.093333 2.517493 Total V=0 0.499296D+14 13.698358 31.541634 Vib (Bot) 0.125746D-11 -11.900507 -27.401929 Vib (Bot) 1 0.125410D+01 0.098332 0.226419 Vib (Bot) 2 0.886497D+00 -0.052323 -0.120477 Vib (Bot) 3 0.705341D+00 -0.151601 -0.349075 Vib (Bot) 4 0.356025D+00 -0.448519 -1.032754 Vib (Bot) 5 0.329130D+00 -0.482632 -1.111302 Vib (V=0) 0.506428D+01 0.704518 1.622212 Vib (V=0) 1 0.185010D+01 0.267195 0.615239 Vib (V=0) 2 0.151778D+01 0.181209 0.417249 Vib (V=0) 3 0.136458D+01 0.135000 0.310850 Vib (V=0) 4 0.111380D+01 0.046808 0.107780 Vib (V=0) 5 0.109860D+01 0.040841 0.094040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.446978D+08 7.650286 17.615435 Rotational 0.220574D+06 5.343554 12.303987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041645 0.000003948 -0.000000000 2 6 -0.000062552 0.000069575 -0.000000000 3 7 0.000023850 -0.000036022 0.000000000 4 1 -0.000009046 -0.000017020 -0.000000000 5 17 0.000003052 -0.000010240 0.000029943 6 17 0.000003052 -0.000010240 -0.000029943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069575 RMS 0.000028638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050130 RMS 0.000021292 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 0.32660 R2 0.00890 0.34748 R3 0.02237 0.00545 0.19377 R4 0.02238 0.00544 0.02923 0.19377 R5 0.00658 -0.00204 -0.00305 -0.00305 1.24526 A1 0.00545 0.00464 -0.00504 -0.00953 0.00047 A2 0.00477 -0.00133 0.01406 -0.01744 0.00001 A3 0.00982 -0.00216 -0.01644 0.01677 0.00002 A4 -0.00256 -0.00107 0.01201 -0.01477 -0.00011 A5 -0.00980 -0.00145 -0.01380 0.01339 -0.00027 A6 -0.00843 0.00155 0.00909 0.01128 -0.00010 A7 0.00110 0.00045 -0.00568 0.00326 -0.00033 A8 -0.00118 -0.00057 0.00001 0.00288 0.00042 D1 -0.00773 -0.00420 -0.00913 0.03029 -0.00050 D2 0.00621 0.00351 -0.02373 0.00607 0.00041 D3 -0.00730 0.00218 -0.01264 0.00239 0.00005 D4 -0.01351 -0.00132 0.01108 -0.00368 -0.00036 A1 A2 A3 A4 A5 A1 0.02260 A2 -0.01014 0.06363 A3 -0.01686 -0.03439 0.11024 A4 -0.00900 0.00225 0.02584 0.04372 A5 -0.01442 0.02982 -0.04162 -0.02197 0.08681 A6 0.02871 -0.05150 -0.04689 -0.04143 -0.03662 A7 0.00253 -0.00530 0.00294 -0.00024 -0.00279 A8 -0.00362 0.00088 0.00398 0.00110 0.00021 D1 -0.01610 -0.02511 0.02419 -0.01683 0.01381 D2 0.00902 -0.01367 0.01685 -0.00952 0.01153 D3 0.00500 -0.02081 -0.00228 0.00764 0.01746 D4 -0.00403 -0.00714 -0.01914 0.01716 0.00593 A6 A7 A8 D1 D2 A6 0.14964 A7 0.00291 0.07756 A8 -0.00278 0.00060 0.02928 D1 0.01951 0.00008 0.00321 0.04381 D2 -0.01400 0.00304 -0.00200 0.00259 0.02739 D3 -0.00526 0.00265 -0.00204 0.00112 0.01529 D4 0.00874 -0.00039 -0.00005 -0.00147 -0.01210 D3 D4 D3 0.03215 D4 0.01686 0.02895 ITU= 0 Eigenvalues --- 0.02789 0.04848 0.06489 0.07210 0.07792 Eigenvalues --- 0.16434 0.20060 0.20405 0.23150 0.33107 Eigenvalues --- 0.35449 1.24533 Angle between quadratic step and forces= 57.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024605 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74653 0.00005 0.00000 0.00014 0.00014 2.74667 R2 2.05082 -0.00002 0.00000 -0.00006 -0.00006 2.05075 R3 3.39525 0.00003 0.00000 0.00013 0.00013 3.39538 R4 3.39525 0.00003 0.00000 0.00013 0.00013 3.39538 R5 2.17222 -0.00004 0.00000 -0.00003 -0.00003 2.17219 A1 1.93055 0.00001 0.00000 0.00014 0.00014 1.93069 A2 1.92494 -0.00001 0.00000 -0.00006 -0.00006 1.92488 A3 1.92494 -0.00001 0.00000 -0.00006 -0.00006 1.92488 A4 1.86433 -0.00001 0.00000 -0.00005 -0.00005 1.86428 A5 1.86433 -0.00001 0.00000 -0.00005 -0.00005 1.86428 A6 1.95310 0.00002 0.00000 0.00008 0.00008 1.95318 A7 3.15455 -0.00002 0.00000 -0.00026 -0.00026 3.15430 A8 3.10097 0.00002 0.00000 0.00084 0.00084 3.10181 D1 -2.09886 0.00000 0.00000 -0.00010 -0.00010 -2.09896 D2 2.09886 -0.00000 0.00000 0.00010 0.00010 2.09896 D3 -2.14977 -0.00000 0.00000 0.00006 0.00006 -2.14971 D4 2.03456 -0.00000 0.00000 -0.00005 -0.00005 2.03451 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.259999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4534 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,5) 1.7967 -DE/DX = 0.0 ! ! R4 R(1,6) 1.7967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1495 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.6124 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2908 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.2908 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.8181 -DE/DX = 0.0 ! ! A5 A(4,1,6) 106.8181 -DE/DX = 0.0 ! ! A6 A(5,1,6) 111.9045 -DE/DX = 0.0 ! ! A7 L(1,2,3,5,-1) 180.7427 -DE/DX = 0.0 ! ! A8 L(1,2,3,5,-2) 177.6724 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.2558 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.2558 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -123.1725 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 116.5717 -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 0.103447D+01 0.262935D+01 0.877056D+01 x 0.102621D+01 0.260837D+01 0.870059D+01 y -0.130407D+00 -0.331462D+00 -0.110564D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.546020D+02 0.809118D+01 0.900266D+01 aniso 0.223038D+02 0.330509D+01 0.367741D+01 xx 0.533585D+02 0.790691D+01 0.879762D+01 yx -0.120283D+02 -0.178242D+01 -0.198321D+01 yy 0.507539D+02 0.752095D+01 0.836819D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.596937D+02 0.884569D+01 0.984215D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00046193 0.00363505 -0.09854781 6 0.12544801 0.98718774 -2.65988623 7 0.23153846 1.82204503 -4.66246284 1 0.19327102 1.52090713 1.26767196 17 -3.01933571 -1.44403992 0.46074618 17 2.56219713 -2.15331960 0.46074618 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103447D+01 0.262935D+01 0.877056D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103447D+01 0.262935D+01 0.877056D+01 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 0.546020D+02 0.809118D+01 0.900266D+01 aniso 0.223038D+02 0.330509D+01 0.367741D+01 xx 0.595044D+02 0.881765D+01 0.981096D+01 yx -0.148903D+01 -0.220651D+00 -0.245507D+00 yy 0.479761D+02 0.710932D+01 0.791019D+01 zx -0.142707D+01 -0.211469D+00 -0.235291D+00 zy -0.112300D+02 -0.166412D+01 -0.185158D+01 zz 0.563255D+02 0.834658D+01 0.928682D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H1Cl2N1\ESSELMAN\17-J un-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H2NCl dichloroacetonitrile\\0,1\C,-0.0514887819,0.00 84976448,0.\C,-1.3299379498,0.699836497,0.\N,-2.3250611183,1.275214502 9,0.\H,0.7677461126,0.7202638398,0.\Cl,0.1209176307,-0.9825564117,1.48 86862574\Cl,0.1209176307,-0.9825564117,-1.4886862574\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-1052.0208497\RMSD=8.001e-10\RMSF=2.864e-05\Zer oPoint=0.0274042\Thermal=0.0325889\ETot=-1051.9882608\HTot=-1051.98731 67\GTot=-1052.0232267\Dipole=1.0262124,-0.1304071,0.\DipoleDeriv=0.390 7607,-0.2224826,0.,-0.2906841,0.6135814,0.,0.,0.,1.3627716,-0.0920891, 0.0986371,0.,0.1047078,-0.0058201,0.,0.,0.,-0.0314381,-0.1296704,-0.03 96672,0.,-0.0814472,-0.2370574,0.,0.,0.,-0.2348745,0.0693869,0.0451661 ,0.,0.0453322,-0.0103632,0.,0.,0.,-0.0428784,-0.1191941,0.0591733,-0.0 623524,0.1110456,-0.1801703,0.2564053,-0.094092,0.1370933,-0.5267903,- 0.1191941,0.0591733,0.0623524,0.1110456,-0.1801703,-0.2564053,0.094092 ,-0.1370933,-0.5267903\Polar=53.3584693,-12.0283379,50.7539148,0.,0.,5 9.6936594\Quadrupole=-2.1296151,0.253306,1.876309,4.0371204,0.,0.\PG=C S [SG(C2H1N1),X(Cl2)]\NImag=0\\0.51508544,0.05431914,0.39413455,0.,0., 0.22261075,-0.23002325,0.07069011,0.,1.20239561,0.08204506,-0.10489597 ,0.,-0.62683096,0.45487957,0.,0.,-0.04889331,0.,0.,0.10090418,-0.00229 269,0.01064579,0.,-0.93687962,0.52300481,0.,0.93758848,0.01037889,0.01 007184,0.,0.52193545,-0.33422615,0.,-0.53247389,0.32372946,0.,0.,0.011 39024,0.,0.,-0.03146324,0.,0.,0.01655001,-0.21447438,-0.14295513,0.,-0 .02925902,-0.01325185,0.,0.00219137,0.00187247,0.,0.22852345,-0.143986 75,-0.16425182,0.,0.01430598,0.01453101,0.,0.00052792,-0.00309023,0.,0 .14378325,0.17409565,0.,0.,-0.03035897,0.,0.,0.00334264,0.,0.,0.000094 48,0.,0.,0.05325530,-0.03414756,0.00365004,-0.00501833,-0.00311686,0.0 1751647,-0.01977280,-0.00030377,-0.00085646,0.00110082,0.00650929,-0.0 0731520,0.01161972,0.02707380,-0.00137817,-0.06752930,0.03777530,0.009 94971,-0.01514423,0.01880707,-0.00085232,0.00175754,-0.00138910,0.0052 7563,-0.01064230,0.02230971,-0.01186232,0.08068020,0.00016777,0.050598 31,-0.07737436,-0.01239681,0.01642260,-0.01194514,0.00188839,-0.001890 71,0.00171426,-0.00286077,0.01024912,-0.01316672,0.01263600,-0.0764411 5,0.13959843,-0.03414756,0.00365004,0.00501833,-0.00311686,0.01751647, 0.01977280,-0.00030377,-0.00085646,-0.00110082,0.00650929,-0.00731520, -0.01161972,0.00398512,-0.00113254,0.00056542,0.02707380,-0.00137817,- 0.06752930,-0.03777530,0.00994971,-0.01514423,-0.01880707,-0.00085232, 0.00175754,0.00138910,0.00527563,-0.01064230,-0.02230971,-0.00113254,0 .01087810,0.00106183,-0.01186232,0.08068020,-0.00016777,-0.05059831,-0 .07737436,0.01239681,-0.01642260,-0.01194514,-0.00188839,0.00189071,0. 00171426,0.00286077,-0.01024912,-0.01316672,-0.00056542,-0.00106183,-0 .03882647,-0.01263600,0.07644115,0.13959843\\-0.00004164,-0.00000395,0 .,0.00006255,-0.00006958,0.,-0.00002385,0.00003602,0.,0.00000905,0.000 01702,0.,-0.00000305,0.00001024,-0.00002994,-0.00000305,0.00001024,0.0 0002994\\\@ The archive entry for this job was punched. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 3 minutes 27.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:07:33 2026.