Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385850/Gau-405113.inp" -scrdir="/scratch/webmo-1704971/385850/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 405114. 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 16-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; ---------------- CHCl3 chloroform ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.76 B2 1.76 B3 1.76 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! R4 R(1,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -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= 24 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 17 0 0.000000 0.000000 1.760000 3 17 0 1.659344 0.000000 -0.586667 4 17 0 -0.829672 1.437034 -0.586667 5 1 0 -0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 2.874068 0.000000 4 Cl 1.760000 2.874068 2.874068 0.000000 5 H 1.090000 2.358948 2.358948 2.358948 0.000000 Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 0.000000 0.497069 2 17 0 -0.000000 1.659344 -0.089598 3 17 0 1.437034 -0.829672 -0.089598 4 17 0 -1.437034 -0.829672 -0.089598 5 1 0 0.000000 0.000000 1.587069 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3525856 3.3525856 1.7496120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 138 basis functions, 227 primitive gaussians, 146 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 265.9914792258 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 1.04D-04 NBF= 84 54 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 84 54 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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=69089477. 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) = -1419.38475989 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57853-101.57853-101.57853 -10.36062 -9.49344 Alpha occ. eigenvalues -- -9.49344 -9.49342 -7.25853 -7.25853 -7.25853 Alpha occ. eigenvalues -- -7.24781 -7.24781 -7.24781 -7.24777 -7.24777 Alpha occ. eigenvalues -- -7.24777 -0.96156 -0.85213 -0.85213 -0.66181 Alpha occ. eigenvalues -- -0.52360 -0.48827 -0.48827 -0.36623 -0.36623 Alpha occ. eigenvalues -- -0.33723 -0.33358 -0.33358 -0.31509 Alpha virt. eigenvalues -- -0.04740 -0.00754 -0.00754 0.00205 0.03865 Alpha virt. eigenvalues -- 0.04635 0.04635 0.07787 0.07787 0.08573 Alpha virt. eigenvalues -- 0.08955 0.08955 0.12303 0.12377 0.12377 Alpha virt. eigenvalues -- 0.12640 0.13344 0.16579 0.16579 0.19789 Alpha virt. eigenvalues -- 0.32163 0.32163 0.33474 0.36394 0.36394 Alpha virt. eigenvalues -- 0.39162 0.39162 0.40279 0.42573 0.42573 Alpha virt. eigenvalues -- 0.42975 0.43420 0.44103 0.44103 0.45943 Alpha virt. eigenvalues -- 0.46219 0.49726 0.49726 0.52324 0.52324 Alpha virt. eigenvalues -- 0.59112 0.65777 0.65777 0.66125 0.68636 Alpha virt. eigenvalues -- 0.73487 0.73487 0.78211 0.91737 1.06237 Alpha virt. eigenvalues -- 1.06237 1.06556 1.09606 1.09606 1.22881 Alpha virt. eigenvalues -- 1.23142 1.23142 1.81076 1.81076 2.13344 Alpha virt. eigenvalues -- 2.22131 2.22131 2.23086 2.23970 2.27754 Alpha virt. eigenvalues -- 2.27754 2.32189 2.32189 2.34665 2.36199 Alpha virt. eigenvalues -- 2.36199 2.36399 2.39372 2.39372 2.42344 Alpha virt. eigenvalues -- 2.49434 2.49434 2.51303 2.55213 2.55213 Alpha virt. eigenvalues -- 2.55356 2.61404 2.61404 2.77246 2.91832 Alpha virt. eigenvalues -- 3.13948 3.23478 3.23478 3.40206 3.40206 Alpha virt. eigenvalues -- 3.47713 3.47713 3.86786 9.67195 9.73303 Alpha virt. eigenvalues -- 9.73303 23.51197 25.81011 25.81011 25.85651 Alpha virt. eigenvalues -- 25.87059 26.02542 26.02542 26.87514 26.87514 Alpha virt. eigenvalues -- 27.42707 215.66957 215.72784 215.72784 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.992202 0.288742 0.288742 0.288742 0.496877 2 Cl 0.288742 16.876986 -0.065242 -0.065242 -0.084506 3 Cl 0.288742 -0.065242 16.876986 -0.065242 -0.084506 4 Cl 0.288742 -0.065242 -0.065242 16.876986 -0.084506 5 H 0.496877 -0.084506 -0.084506 -0.084506 0.549123 Mulliken charges: 1 1 C -0.355306 2 Cl 0.049262 3 Cl 0.049262 4 Cl 0.049262 5 H 0.207519 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147787 2 Cl 0.049262 3 Cl 0.049262 4 Cl 0.049262 Electronic spatial extent (au): = 614.8774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0988 Tot= 1.0988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5706 YY= -44.5706 ZZ= -42.2168 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7846 YY= -0.7846 ZZ= 1.5692 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.8149 ZZZ= 3.2911 XYY= 0.0000 XXY= -3.8149 XXZ= -3.3188 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.7958 YYYY= -348.7958 ZZZZ= -63.8278 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -4.3884 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -116.2653 XXZZ= -72.7110 YYZZ= -72.7110 XXYZ= 4.3884 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.659914792258D+02 E-N=-3.903547117407D+03 KE= 1.416082084343D+03 Symmetry A' KE= 9.090393107989D+02 Symmetry A" KE= 5.070427735439D+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 -0.001100557 -0.001906221 -0.000778212 2 17 -0.002950207 -0.005109908 0.013709422 3 17 0.011941964 -0.005109908 -0.007351289 4 17 -0.010396292 0.007787091 -0.007351289 5 1 0.002505092 0.004338946 0.001771367 ------------------------------------------------------------------- Cartesian Forces: Max 0.013709422 RMS 0.006840953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013709422 RMS 0.008005410 Search for a local minimum. Step number 1 out of a maximum of 24 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 A1 R1 0.29539 R2 0.00000 0.29539 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 D2 D3 D4 D1 0.00238 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.07082 0.07773 0.10660 0.18250 0.18426 Eigenvalues --- 0.29539 0.29539 0.29539 0.34813 RFO step: Lambda=-4.62658506D-03 EMin= 7.08231737D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05781540 RMS(Int)= 0.00209919 Iteration 2 RMS(Cart)= 0.00136201 RMS(Int)= 0.00151201 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00151200 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151200 ClnCor: largest displacement from symmetrization is 2.30D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.01371 0.00000 0.04570 0.04522 3.37114 R2 3.32592 0.01371 0.00000 0.04570 0.04522 3.37114 R3 3.32592 0.01371 0.00000 0.04570 0.04522 3.37114 R4 2.05980 -0.00531 0.00000 -0.01506 -0.01506 2.04474 A1 1.91063 0.00297 0.00000 0.04411 0.04252 1.95315 A2 1.91063 0.00629 0.00000 0.04590 0.04252 1.95315 A3 1.91063 -0.00458 0.00000 -0.04529 -0.04472 1.86592 A4 1.91063 0.00629 0.00000 0.04590 0.04252 1.95315 A5 1.91063 -0.00458 0.00000 -0.04529 -0.04472 1.86592 A6 1.91063 -0.00639 0.00000 -0.04534 -0.04472 1.86592 D1 2.09440 0.01134 0.00000 0.11024 0.11387 2.20826 D2 -2.09440 0.00197 0.00000 0.00143 0.00000 -2.09440 D3 2.09440 0.00099 0.00000 0.00072 0.00000 2.09440 D4 -2.09440 -0.00099 0.00000 -0.00072 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.013709 0.000450 NO RMS Force 0.008005 0.000300 NO Maximum Displacement 0.085247 0.001800 NO RMS Displacement 0.057526 0.001200 NO Predicted change in Energy=-2.468703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018491 0.032028 0.013075 2 17 0 -0.021380 -0.037031 1.795222 3 17 0 1.685425 -0.037031 -0.618565 4 17 0 -0.874783 1.441105 -0.618565 5 1 0 -0.491582 -0.851445 -0.347601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.783930 0.000000 3 Cl 1.783930 2.956273 0.000000 4 Cl 1.783930 2.956273 2.956273 0.000000 5 H 1.082028 2.340096 2.340096 2.340096 0.000000 Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 0.000000 0.437590 2 17 0 -0.000000 1.706805 -0.081278 3 17 0 1.478137 -0.853403 -0.081278 4 17 0 -1.478137 -0.853403 -0.081278 5 1 0 0.000000 0.000000 1.519618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1966102 3.1966102 1.6536615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 138 basis functions, 227 primitive gaussians, 146 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.4319774773 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 1.68D-04 NBF= 84 54 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 84 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385850/Gau-405114.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) 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=69089477. 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) = -1419.38649471 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0024 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 -0.002649125 -0.004588419 -0.001873214 2 17 0.000952906 0.001650482 -0.000442383 3 17 -0.000099448 0.001650482 0.001045870 4 17 0.001479083 0.000739117 0.001045870 5 1 0.000316583 0.000548338 0.000223858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588419 RMS 0.001703230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895131 RMS 0.001512456 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-03 DEPred=-2.47D-03 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2606D-01 Trust test= 7.03D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29017 R2 -0.00522 0.29017 R3 -0.00522 -0.00522 0.29017 R4 0.00450 0.00450 0.00450 0.34556 A1 -0.02381 -0.02381 -0.02381 0.00999 0.22589 A2 -0.01256 -0.01256 -0.01256 0.00633 -0.02116 A3 0.00693 0.00693 0.00693 -0.00376 0.01384 A4 -0.01256 -0.01256 -0.01256 0.00633 -0.02116 A5 0.00693 0.00693 0.00693 -0.00376 0.01384 A6 0.00096 0.00096 0.00096 -0.00181 0.01227 D1 0.03862 0.03862 0.03862 -0.01254 0.00969 D2 0.00673 0.00673 0.00673 -0.00219 0.00177 D3 0.00336 0.00336 0.00336 -0.00110 0.00088 D4 -0.00336 -0.00336 -0.00336 0.00110 -0.00088 A2 A3 A4 A5 A6 A2 0.23523 A3 0.00908 0.15453 A4 -0.01477 0.00908 0.23523 A5 0.00908 -0.00547 0.00908 0.15453 A6 0.00569 -0.00294 0.00569 -0.00294 0.16056 D1 0.02173 -0.01626 0.02173 -0.01626 -0.02265 D2 0.00382 -0.00285 0.00382 -0.00285 -0.00394 D3 0.00191 -0.00142 0.00191 -0.00142 -0.00197 D4 -0.00191 0.00142 -0.00191 0.00142 0.00197 D1 D2 D3 D4 D1 0.04461 D2 0.00720 0.00357 D3 0.00360 0.00061 0.00265 D4 -0.00360 -0.00061 -0.00031 0.00265 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07873 0.08541 0.12624 0.17993 0.18850 Eigenvalues --- 0.28291 0.29539 0.29539 0.34648 RFO step: Lambda=-8.08309652D-05 EMin= 7.87262355D-02 Quartic linear search produced a step of -0.18196. Iteration 1 RMS(Cart)= 0.01310986 RMS(Int)= 0.00019989 Iteration 2 RMS(Cart)= 0.00013537 RMS(Int)= 0.00015141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015141 ClnCor: largest displacement from symmetrization is 9.02D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37114 -0.00053 -0.00823 0.00766 -0.00074 3.37040 R2 3.37114 -0.00053 -0.00823 0.00766 -0.00074 3.37040 R3 3.37114 -0.00053 -0.00823 0.00766 -0.00074 3.37040 R4 2.04474 -0.00067 0.00274 -0.00460 -0.00186 2.04288 A1 1.95315 -0.00077 -0.00774 -0.00488 -0.01168 1.94147 A2 1.95315 -0.00179 -0.00774 -0.00377 -0.01168 1.94147 A3 1.86592 0.00145 0.00814 0.00470 0.01277 1.87869 A4 1.95315 -0.00179 -0.00774 -0.00377 -0.01168 1.94147 A5 1.86592 0.00145 0.00814 0.00470 0.01277 1.87869 A6 1.86592 0.00194 0.00814 0.00440 0.01277 1.87869 D1 2.20826 -0.00390 -0.02072 -0.01256 -0.03341 2.17485 D2 -2.09440 -0.00062 0.00000 0.00077 0.00000 -2.09440 D3 2.09440 -0.00031 0.00000 0.00038 0.00000 2.09440 D4 -2.09440 0.00031 0.00000 -0.00038 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.020246 0.001800 NO RMS Displacement 0.013267 0.001200 NO Predicted change in Energy=-1.110039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012306 0.021314 0.008701 2 17 0 -0.016175 -0.028016 1.791332 3 17 0 1.683493 -0.028016 -0.612361 4 17 0 -0.866009 1.443939 -0.612361 5 1 0 -0.497304 -0.861356 -0.351647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.783541 0.000000 3 Cl 1.783541 2.943911 0.000000 4 Cl 1.783541 2.943911 2.943911 0.000000 5 H 1.081045 2.349106 2.349106 2.349106 0.000000 Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 0.000000 0.456634 2 17 0 0.000000 1.699668 -0.083872 3 17 0 1.471956 -0.849834 -0.083872 4 17 0 -1.471956 -0.849834 -0.083872 5 1 0 0.000000 0.000000 1.537679 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163665 3.2163665 1.6675790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 138 basis functions, 227 primitive gaussians, 146 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 261.0619338883 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 1.50D-04 NBF= 84 54 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 84 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385850/Gau-405114.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) 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=69089477. 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) = -1419.38661758 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0024 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 -0.000060268 -0.000104388 -0.000042616 2 17 -0.000006129 -0.000010616 0.000149361 3 17 0.000138776 -0.000010616 -0.000055566 4 17 -0.000078582 0.000114876 -0.000055566 5 1 0.000006203 0.000010745 0.000004387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149361 RMS 0.000074787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149677 RMS 0.000069628 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-04 DEPred=-1.11D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 8.4853D-01 1.3484D-01 Trust test= 1.11D+00 RLast= 4.49D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28934 R2 -0.00606 0.28934 R3 -0.00606 -0.00606 0.28934 R4 0.00473 0.00473 0.00473 0.34599 A1 -0.02384 -0.02384 -0.02384 0.00577 0.21269 A2 -0.01293 -0.01293 -0.01293 0.00351 -0.03635 A3 0.00724 0.00724 0.00724 -0.00222 0.02462 A4 -0.01293 -0.01293 -0.01293 0.00351 -0.03635 A5 0.00724 0.00724 0.00724 -0.00222 0.02462 A6 0.00144 0.00144 0.00144 -0.00080 0.02431 D1 0.03735 0.03735 0.03735 -0.00631 0.00360 D2 0.00652 0.00652 0.00652 -0.00129 0.00062 D3 0.00326 0.00326 0.00326 -0.00064 0.00031 D4 -0.00326 -0.00326 -0.00326 0.00064 -0.00031 A2 A3 A4 A5 A6 A2 0.21967 A3 0.01967 0.14745 A4 -0.03033 0.01967 0.21967 A5 0.01967 -0.01255 0.01967 0.14745 A6 0.01686 -0.01023 0.01686 -0.01023 0.15332 D1 0.02250 -0.01861 0.02250 -0.01861 -0.02790 D2 0.00370 -0.00305 0.00370 -0.00305 -0.00456 D3 0.00185 -0.00152 0.00185 -0.00152 -0.00228 D4 -0.00185 0.00152 -0.00185 0.00152 0.00228 D1 D2 D3 D4 D1 0.07304 D2 0.01149 0.00422 D3 0.00575 0.00094 0.00282 D4 -0.00575 -0.00094 -0.00047 0.00282 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07662 0.08319 0.12021 0.18070 0.18516 Eigenvalues --- 0.27870 0.29539 0.29539 0.34697 RFO step: Lambda=-2.37210414D-07 EMin= 7.66226685D-02 Quartic linear search produced a step of -0.00506. Iteration 1 RMS(Cart)= 0.00024532 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 8.32D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37040 0.00015 0.00000 0.00054 0.00054 3.37094 R2 3.37040 0.00015 0.00000 0.00054 0.00054 3.37094 R3 3.37040 0.00015 0.00000 0.00054 0.00054 3.37094 R4 2.04288 -0.00001 0.00001 -0.00007 -0.00006 2.04282 A1 1.94147 0.00000 0.00006 -0.00004 0.00001 1.94148 A2 1.94147 0.00001 0.00006 -0.00005 0.00001 1.94148 A3 1.87869 -0.00001 -0.00006 0.00005 -0.00001 1.87868 A4 1.94147 0.00001 0.00006 -0.00005 0.00001 1.94148 A5 1.87869 -0.00001 -0.00006 0.00005 -0.00001 1.87868 A6 1.87869 -0.00001 -0.00006 0.00006 -0.00001 1.87868 D1 2.17485 0.00002 0.00017 -0.00013 0.00003 2.17489 D2 -2.09440 0.00000 0.00000 -0.00001 -0.00000 -2.09440 D3 2.09440 0.00000 -0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 -0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.219746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7835 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7835 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7835 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.2378 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.641 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.2378 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.641 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.641 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 124.6099 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012306 0.021314 0.008701 2 17 0 -0.016175 -0.028016 1.791332 3 17 0 1.683493 -0.028016 -0.612361 4 17 0 -0.866009 1.443939 -0.612361 5 1 0 -0.497304 -0.861356 -0.351647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.783541 0.000000 3 Cl 1.783541 2.943911 0.000000 4 Cl 1.783541 2.943911 2.943911 0.000000 5 H 1.081045 2.349106 2.349106 2.349106 0.000000 Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 -0.000000 0.456634 2 17 0 -0.000000 1.699668 -0.083872 3 17 0 1.471956 -0.849834 -0.083872 4 17 0 -1.471956 -0.849834 -0.083872 5 1 0 0.000000 -0.000000 1.537679 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163665 3.2163665 1.6675790 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58105-101.58105-101.58105 -10.36336 -9.49522 Alpha occ. eigenvalues -- -9.49522 -9.49520 -7.26041 -7.26041 -7.26041 Alpha occ. eigenvalues -- -7.24967 -7.24967 -7.24967 -7.24958 -7.24958 Alpha occ. eigenvalues -- -7.24958 -0.95141 -0.85100 -0.85100 -0.66408 Alpha occ. eigenvalues -- -0.51804 -0.48508 -0.48508 -0.36448 -0.36448 Alpha occ. eigenvalues -- -0.33736 -0.33736 -0.33439 -0.31912 Alpha virt. eigenvalues -- -0.05839 -0.01178 -0.01178 0.00098 0.03937 Alpha virt. eigenvalues -- 0.04552 0.04552 0.07907 0.07907 0.08458 Alpha virt. eigenvalues -- 0.08977 0.08977 0.12151 0.12151 0.12178 Alpha virt. eigenvalues -- 0.12541 0.12720 0.16469 0.16469 0.19624 Alpha virt. eigenvalues -- 0.32207 0.32207 0.33836 0.36573 0.36573 Alpha virt. eigenvalues -- 0.39483 0.39483 0.40539 0.42440 0.42440 Alpha virt. eigenvalues -- 0.42587 0.43230 0.43901 0.43901 0.45588 Alpha virt. eigenvalues -- 0.46199 0.49127 0.49127 0.51795 0.51795 Alpha virt. eigenvalues -- 0.59688 0.64624 0.65135 0.65135 0.67533 Alpha virt. eigenvalues -- 0.73620 0.73620 0.77978 0.89452 1.03759 Alpha virt. eigenvalues -- 1.03759 1.06227 1.09781 1.09781 1.22871 Alpha virt. eigenvalues -- 1.22871 1.23822 1.81458 1.81458 2.14181 Alpha virt. eigenvalues -- 2.21679 2.21679 2.22946 2.23070 2.27041 Alpha virt. eigenvalues -- 2.27041 2.31156 2.31156 2.34086 2.35274 Alpha virt. eigenvalues -- 2.35815 2.35815 2.39073 2.39073 2.42893 Alpha virt. eigenvalues -- 2.49918 2.49918 2.51651 2.52759 2.54308 Alpha virt. eigenvalues -- 2.54308 2.60057 2.60057 2.75163 2.90030 Alpha virt. eigenvalues -- 3.11187 3.25141 3.25141 3.37977 3.37977 Alpha virt. eigenvalues -- 3.48579 3.48579 3.87280 9.67367 9.72514 Alpha virt. eigenvalues -- 9.72514 23.51275 25.79642 25.79642 25.83800 Alpha virt. eigenvalues -- 25.84259 26.01029 26.01029 26.85720 26.85720 Alpha virt. eigenvalues -- 27.31360 215.67143 215.71845 215.71845 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.990390 0.304917 0.304917 0.304917 0.473427 2 Cl 0.304917 16.836274 -0.059016 -0.059016 -0.078278 3 Cl 0.304917 -0.059016 16.836274 -0.059016 -0.078278 4 Cl 0.304917 -0.059016 -0.059016 16.836274 -0.078278 5 H 0.473427 -0.078278 -0.078278 -0.078278 0.548197 Mulliken charges: 1 1 C -0.378567 2 Cl 0.055119 3 Cl 0.055119 4 Cl 0.055119 5 H 0.213210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165357 2 Cl 0.055119 3 Cl 0.055119 4 Cl 0.055119 Electronic spatial extent (au): = 638.1110 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0822 Tot= 1.0822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4905 YY= -44.4905 ZZ= -42.5430 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6491 YY= -0.6491 ZZ= 1.2983 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.2115 ZZZ= 3.1688 XYY= 0.0000 XXY= -4.2115 XXZ= -2.9742 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.9742 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.7352 YYYY= -361.7352 ZZZZ= -62.7570 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -4.0622 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -120.5784 XXZZ= -75.4173 YYZZ= -75.4173 XXYZ= 4.0622 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.610619338883D+02 E-N=-3.893546941830D+03 KE= 1.415953635832D+03 Symmetry A' KE= 9.090203284187D+02 Symmetry A" KE= 5.069333074128D+02 B after Tr= 0.012766 0.022112 0.009027 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.78354086 B2=1.78354086 B3=1.78354086 B4=1.08104533 A1=111.23775893 A2=111.23775893 A3=107.64102695 D1=-124.60985211 D2=117.69507395 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C1H1Cl3\ESSELMAN\16-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHCl3 chloroform\\0,1\C,0.01 23056867,0.0213140746,0.0087014345\Cl,-0.0161752081,-0.0280162822,1.79 13324512\Cl,1.6834926954,-0.0280162822,-0.6123609495\Cl,-0.8660091598, 1.4439393002,-0.6123609495\H,-0.4973039712,-0.8613557449,-0.3516470103 \\Version=ES64L-G16RevC.01\State=1-A1\HF=-1419.3866176\RMSD=2.045e-09\ RMSF=7.479e-05\Dipole=-0.2007131,-0.3476453,-0.1419256\Quadrupole=-0.1 608751,0.4826254,-0.3217503,0.5572879,0.2275118,0.394062\PG=C03V [C3(C 1H1),3SGV(Cl1)]\\@ The archive entry for this job was punched. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 2 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:22:05 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-1704971/385850/Gau-405114.chk" ---------------- CHCl3 chloroform ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0123056867,0.0213140746,0.0087014345 Cl,0,-0.0161752081,-0.0280162822,1.7913324512 Cl,0,1.6834926954,-0.0280162822,-0.6123609495 Cl,0,-0.8660091598,1.4439393002,-0.6123609495 H,0,-0.4973039712,-0.8613557449,-0.3516470103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7835 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7835 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7835 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2378 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.2378 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.641 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.2378 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 107.641 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.641 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 124.6099 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 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 0.012306 0.021314 0.008701 2 17 0 -0.016175 -0.028016 1.791332 3 17 0 1.683493 -0.028016 -0.612361 4 17 0 -0.866009 1.443939 -0.612361 5 1 0 -0.497304 -0.861356 -0.351647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.783541 0.000000 3 Cl 1.783541 2.943911 0.000000 4 Cl 1.783541 2.943911 2.943911 0.000000 5 H 1.081045 2.349106 2.349106 2.349106 0.000000 Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 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 -0.000000 0.456634 2 17 0 0.000000 1.699668 -0.083872 3 17 0 1.471956 -0.849834 -0.083872 4 17 0 -1.471956 -0.849834 -0.083872 5 1 0 -0.000000 -0.000000 1.537679 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163665 3.2163665 1.6675790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 138 basis functions, 227 primitive gaussians, 146 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 261.0619338883 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 1.50D-04 NBF= 84 54 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 84 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385850/Gau-405114.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=69089477. 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) = -1419.38661758 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.40057713D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=69092038. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.63D-14 8.33D-09 XBig12= 5.03D+01 2.70D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.63D-14 8.33D-09 XBig12= 9.43D+00 7.16D-01. 12 vectors produced by pass 2 Test12= 2.63D-14 8.33D-09 XBig12= 2.53D-01 1.27D-01. 12 vectors produced by pass 3 Test12= 2.63D-14 8.33D-09 XBig12= 1.12D-02 3.32D-02. 12 vectors produced by pass 4 Test12= 2.63D-14 8.33D-09 XBig12= 1.46D-04 3.11D-03. 12 vectors produced by pass 5 Test12= 2.63D-14 8.33D-09 XBig12= 1.18D-06 2.64D-04. 11 vectors produced by pass 6 Test12= 2.63D-14 8.33D-09 XBig12= 7.34D-09 1.71D-05. 3 vectors produced by pass 7 Test12= 2.63D-14 8.33D-09 XBig12= 3.78D-11 1.39D-06. 2 vectors produced by pass 8 Test12= 2.63D-14 8.33D-09 XBig12= 8.09D-14 5.74D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 88 with 12 vectors. Isotropic polarizability for W= 0.000000 53.10 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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58105-101.58105-101.58105 -10.36336 -9.49522 Alpha occ. eigenvalues -- -9.49522 -9.49520 -7.26041 -7.26041 -7.26041 Alpha occ. eigenvalues -- -7.24967 -7.24967 -7.24967 -7.24958 -7.24958 Alpha occ. eigenvalues -- -7.24958 -0.95141 -0.85100 -0.85100 -0.66408 Alpha occ. eigenvalues -- -0.51804 -0.48508 -0.48508 -0.36448 -0.36448 Alpha occ. eigenvalues -- -0.33736 -0.33736 -0.33439 -0.31912 Alpha virt. eigenvalues -- -0.05839 -0.01178 -0.01178 0.00098 0.03937 Alpha virt. eigenvalues -- 0.04552 0.04552 0.07907 0.07907 0.08458 Alpha virt. eigenvalues -- 0.08977 0.08977 0.12151 0.12151 0.12178 Alpha virt. eigenvalues -- 0.12541 0.12720 0.16469 0.16469 0.19624 Alpha virt. eigenvalues -- 0.32207 0.32207 0.33836 0.36573 0.36573 Alpha virt. eigenvalues -- 0.39483 0.39483 0.40539 0.42440 0.42440 Alpha virt. eigenvalues -- 0.42587 0.43230 0.43901 0.43901 0.45588 Alpha virt. eigenvalues -- 0.46199 0.49127 0.49127 0.51795 0.51795 Alpha virt. eigenvalues -- 0.59688 0.64624 0.65135 0.65135 0.67533 Alpha virt. eigenvalues -- 0.73620 0.73620 0.77978 0.89452 1.03759 Alpha virt. eigenvalues -- 1.03759 1.06227 1.09781 1.09781 1.22871 Alpha virt. eigenvalues -- 1.22871 1.23822 1.81458 1.81458 2.14181 Alpha virt. eigenvalues -- 2.21679 2.21679 2.22946 2.23070 2.27041 Alpha virt. eigenvalues -- 2.27041 2.31156 2.31156 2.34086 2.35274 Alpha virt. eigenvalues -- 2.35815 2.35815 2.39073 2.39073 2.42893 Alpha virt. eigenvalues -- 2.49918 2.49918 2.51651 2.52759 2.54308 Alpha virt. eigenvalues -- 2.54308 2.60057 2.60057 2.75163 2.90030 Alpha virt. eigenvalues -- 3.11187 3.25141 3.25141 3.37977 3.37977 Alpha virt. eigenvalues -- 3.48579 3.48579 3.87280 9.67367 9.72514 Alpha virt. eigenvalues -- 9.72514 23.51275 25.79642 25.79642 25.83800 Alpha virt. eigenvalues -- 25.84259 26.01029 26.01029 26.85720 26.85720 Alpha virt. eigenvalues -- 27.31360 215.67143 215.71845 215.71845 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.990390 0.304917 0.304917 0.304917 0.473427 2 Cl 0.304917 16.836274 -0.059016 -0.059016 -0.078278 3 Cl 0.304917 -0.059016 16.836274 -0.059016 -0.078278 4 Cl 0.304917 -0.059016 -0.059016 16.836274 -0.078278 5 H 0.473427 -0.078278 -0.078278 -0.078278 0.548197 Mulliken charges: 1 1 C -0.378567 2 Cl 0.055119 3 Cl 0.055119 4 Cl 0.055119 5 H 0.213210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165357 2 Cl 0.055119 3 Cl 0.055119 4 Cl 0.055119 APT charges: 1 1 C 0.999989 2 Cl -0.323664 3 Cl -0.323678 4 Cl -0.323678 5 H -0.028940 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.971049 2 Cl -0.323664 3 Cl -0.323678 4 Cl -0.323678 Electronic spatial extent (au): = 638.1110 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.0822 Tot= 1.0822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4905 YY= -44.4905 ZZ= -42.5430 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6491 YY= -0.6491 ZZ= 1.2983 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 4.2115 ZZZ= 3.1688 XYY= 0.0000 XXY= -4.2115 XXZ= -2.9742 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.9742 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.7352 YYYY= -361.7352 ZZZZ= -62.7570 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.0622 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.5784 XXZZ= -75.4173 YYZZ= -75.4173 XXYZ= 4.0622 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.610619338883D+02 E-N=-3.893546942555D+03 KE= 1.415953636181D+03 Symmetry A' KE= 9.090203286307D+02 Symmetry A" KE= 5.069333075500D+02 Exact polarizability: 59.676 0.000 59.678 -0.000 0.000 39.947 Approx polarizability: 90.556 -0.000 90.556 0.000 -0.000 63.828 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 --- -7.1056 -7.0953 -6.7128 0.0047 0.0343 0.1037 Low frequencies --- 256.5051 256.5067 361.0642 Diagonal vibrational polarizability: 9.2811352 9.2812022 0.2385799 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 E E A1 Frequencies -- 256.5051 256.5067 361.0642 Red. masses -- 25.9435 25.9434 21.0680 Frc consts -- 1.0057 1.0057 1.6182 IR Inten -- 0.0126 0.0127 0.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.29 0.00 -0.29 -0.00 0.00 -0.00 -0.00 -0.49 2 17 0.00 0.45 0.03 0.52 -0.00 -0.00 0.00 0.41 0.06 3 17 -0.42 -0.28 -0.01 -0.20 0.42 -0.03 0.35 -0.20 0.06 4 17 0.42 -0.28 -0.01 -0.20 -0.42 0.03 -0.35 -0.20 0.06 5 1 -0.00 0.46 0.00 -0.46 -0.00 0.00 -0.00 -0.00 -0.50 4 5 6 A1 E E Frequencies -- 658.4950 726.8110 726.8187 Red. masses -- 8.0371 9.8098 9.8098 Frc consts -- 2.0533 3.0532 3.0532 IR Inten -- 3.4330 174.4313 174.4376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.68 0.80 0.00 -0.00 -0.00 0.80 -0.00 2 17 -0.00 0.11 -0.08 -0.03 -0.00 0.00 0.00 -0.17 0.07 3 17 0.10 -0.06 -0.08 -0.13 0.06 0.06 0.06 -0.06 -0.03 4 17 -0.10 -0.06 -0.08 -0.13 -0.06 -0.06 -0.06 -0.06 -0.03 5 1 0.00 0.00 0.70 0.55 0.00 -0.00 -0.00 0.55 -0.00 7 8 9 E E A1 Frequencies -- 1233.3702 1233.3710 3181.1434 Red. masses -- 1.0706 1.0706 1.0888 Frc consts -- 0.9596 0.9596 6.4916 IR Inten -- 22.0302 22.0324 1.3278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.00 -0.07 0.00 -0.00 0.00 -0.00 -0.09 2 17 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 3 17 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 4 17 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 5 1 0.00 1.00 0.00 1.00 -0.00 -0.00 -0.00 0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 117.91438 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.111809 561.111809 1082.252305 X 0.206544 0.978437 0.000000 Y 0.978437 -0.206544 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15436 0.15436 0.08003 Rotational constants (GHZ): 3.21637 3.21637 1.66758 Zero-point vibrational energy 51643.3 (Joules/Mol) 12.34304 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 369.05 369.06 519.49 947.43 1045.72 (Kelvin) 1045.73 1774.54 1774.55 4576.96 Zero-point correction= 0.019670 (Hartree/Particle) Thermal correction to Energy= 0.024171 Thermal correction to Enthalpy= 0.025115 Thermal correction to Gibbs Free Energy= -0.008534 Sum of electronic and zero-point Energies= -1419.366948 Sum of electronic and thermal Energies= -1419.362447 Sum of electronic and thermal Enthalpies= -1419.361502 Sum of electronic and thermal Free Energies= -1419.395152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.168 13.854 70.821 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.209 Rotational 0.889 2.981 25.141 Vibrational 13.390 7.893 5.471 Vibration 1 0.666 1.752 1.685 Vibration 2 0.666 1.752 1.685 Vibration 3 0.735 1.552 1.118 Q Log10(Q) Ln(Q) Total Bot 0.842400D+04 3.925518 9.038840 Total V=0 0.939796D+13 12.973034 29.871514 Vib (Bot) 0.240313D-08 -8.619224 -19.846496 Vib (Bot) 1 0.758517D+00 -0.120035 -0.276390 Vib (Bot) 2 0.758512D+00 -0.120038 -0.276397 Vib (Bot) 3 0.507279D+00 -0.294753 -0.678694 Vib (V=0) 0.268097D+01 0.428291 0.986178 Vib (V=0) 1 0.140849D+01 0.148753 0.342516 Vib (V=0) 2 0.140848D+01 0.148751 0.342513 Vib (V=0) 3 0.121227D+01 0.083600 0.192497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503273D+08 7.701804 17.734059 Rotational 0.696527D+05 4.842938 11.151277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060261 -0.000104376 -0.000042611 2 17 -0.000006130 -0.000010618 0.000149360 3 17 0.000138774 -0.000010618 -0.000055566 4 17 -0.000078582 0.000114873 -0.000055566 5 1 0.000006200 0.000010739 0.000004384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149360 RMS 0.000074784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149675 RMS 0.000069627 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 A1 R1 0.19183 R2 0.02915 0.19183 R3 0.02915 0.02916 0.19183 R4 0.00451 0.00451 0.00451 0.35570 A1 0.00508 0.00508 -0.00475 -0.00003 0.03292 A2 0.00760 -0.00396 0.00857 -0.00008 -0.01423 A3 0.02078 -0.01445 -0.01589 0.00006 -0.01562 A4 -0.00396 0.00760 0.00857 -0.00008 -0.01423 A5 -0.01445 0.02078 -0.01589 0.00006 -0.01562 A6 -0.01571 -0.01571 0.01846 0.00008 0.02645 D1 0.00932 0.00932 0.00649 -0.00016 0.02184 D2 -0.00950 -0.00950 0.02314 -0.00003 -0.02181 D3 0.01180 -0.02131 0.01157 -0.00001 -0.01090 D4 0.02131 -0.01180 -0.01157 0.00001 0.01090 A2 A3 A4 A5 A6 A2 0.05983 A3 -0.03053 0.09009 A4 -0.00257 0.02243 0.05983 A5 0.02243 -0.03736 -0.03053 0.09009 A6 -0.03818 -0.02719 -0.03818 -0.02719 0.10808 D1 0.02384 -0.02637 0.02384 -0.02637 -0.02206 D2 0.02133 -0.01052 0.02133 -0.01053 -0.00139 D3 0.03306 -0.00155 -0.01173 -0.00898 -0.00070 D4 0.01173 0.00898 -0.03306 0.00155 0.00070 D1 D2 D3 D4 D1 0.06377 D2 0.00317 0.03744 D3 0.00158 0.01872 0.03795 D4 -0.00158 -0.01872 0.01923 0.03795 ITU= 0 Eigenvalues --- 0.06163 0.06447 0.11085 0.15271 0.16446 Eigenvalues --- 0.19253 0.19261 0.25357 0.35628 Angle between quadratic step and forces= 4.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.23D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37040 0.00015 0.00000 0.00060 0.00060 3.37100 R2 3.37040 0.00015 0.00000 0.00060 0.00060 3.37100 R3 3.37040 0.00015 0.00000 0.00060 0.00060 3.37100 R4 2.04288 -0.00001 0.00000 -0.00006 -0.00006 2.04282 A1 1.94147 0.00000 0.00000 0.00000 0.00000 1.94147 A2 1.94147 0.00001 0.00000 0.00000 0.00000 1.94147 A3 1.87869 -0.00001 0.00000 -0.00000 -0.00000 1.87869 A4 1.94147 0.00001 0.00000 0.00000 0.00000 1.94147 A5 1.87869 -0.00001 0.00000 -0.00000 -0.00000 1.87869 A6 1.87869 -0.00001 0.00000 -0.00000 -0.00000 1.87869 D1 2.17485 0.00002 0.00000 0.00000 0.00000 2.17485 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.349784D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7835 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7835 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7835 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.2378 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.641 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.2378 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.641 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.641 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 124.6099 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -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 0.425777D+00 0.108222D+01 0.360989D+01 x -0.200713D+00 -0.510162D+00 -0.170172D+01 y -0.347645D+00 -0.883626D+00 -0.294746D+01 z -0.141926D+00 -0.360739D+00 -0.120330D+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 0.531001D+02 0.786863D+01 0.875503D+01 aniso 0.197304D+02 0.292375D+01 0.325311D+01 xx 0.552914D+02 0.819334D+01 0.911632D+01 yx -0.759348D+01 -0.112524D+01 -0.125200D+01 yy 0.465232D+02 0.689403D+01 0.767064D+01 zx -0.310067D+01 -0.459472D+00 -0.511231D+00 zy -0.537052D+01 -0.795828D+00 -0.885479D+00 zz 0.574858D+02 0.851852D+01 0.947813D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.04932998 17 -1.60595342 2.78159292 -1.07073876 17 3.21190684 0.00000000 -1.07073876 17 -1.60595342 -2.78159292 -1.07073876 1 0.00000000 -0.00000000 1.99354963 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.425777D+00 0.108222D+01 0.360989D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.425777D+00 0.108222D+01 0.360989D+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 0.531001D+02 0.786863D+01 0.875503D+01 aniso 0.197304D+02 0.292375D+01 0.325311D+01 xx 0.596762D+02 0.884311D+01 0.983928D+01 yx -0.126132D-02 -0.186909D-03 -0.207964D-03 yy 0.596777D+02 0.884332D+01 0.983952D+01 zx -0.128537D-03 -0.190472D-04 -0.211929D-04 zy 0.222632D-03 0.329907D-04 0.367071D-04 zz 0.399465D+02 0.591946D+01 0.658629D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C1H1Cl3\ESSELMAN\16-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\CHCl3 chloroform\\0,1\C,0.0123056867,0.0213140746,0.0087 014345\Cl,-0.0161752081,-0.0280162822,1.7913324512\Cl,1.6834926954,-0. 0280162822,-0.6123609495\Cl,-0.8660091598,1.4439393002,-0.6123609495\H ,-0.4973039712,-0.8613557449,-0.3516470103\\Version=ES64L-G16RevC.01\S tate=1-A1\HF=-1419.3866176\RMSD=4.320e-10\RMSF=7.478e-05\ZeroPoint=0.0 196699\Thermal=0.024171\ETot=-1419.3624466\HTot=-1419.3615024\GTot=-14 19.3951519\Dipole=-0.2007131,-0.3476453,-0.1419256\DipoleDeriv=1.14219 16,-0.4926156,-0.2011133,-0.4926156,0.5733682,-0.3483385,-0.2011313,-0 .3483697,1.2844081,-0.1191224,0.0252746,0.0379422,0.0252746,-0.0899378 ,0.0657178,0.0982912,0.1702453,-0.7619327,-0.6477133,0.1689232,0.28516 66,0.0703817,-0.0899468,0.0019249,0.2248416,-0.032919,-0.2333752,-0.33 30105,0.2520755,-0.1409163,0.350617,-0.4046496,0.247924,-0.1409295,0.1 78259,-0.2333752,-0.0423219,0.0463481,0.018921,0.0463481,0.0111963,0.0 327721,0.0189175,0.0327661,-0.055694\Polar=55.2914082,-7.5934814,46.52 32111,-3.1006693,-5.3705167,57.4858244\Quadrupole=-0.1608751,0.4826254 ,-0.3217503,0.5572878,0.2275118,0.394062\PG=C03V [C3(C1H1),3SGV(Cl1)]\ NImag=0\\0.29073490,0.11117121,0.41910436,0.04538636,0.07861148,0.2586 4850,-0.03132017,-0.00327845,-0.00245247,0.03221790,-0.00327845,-0.035 10579,-0.00424779,-0.00361456,0.02804417,-0.01148166,-0.01988681,-0.11 721964,-0.00175468,-0.00303920,0.19177133,-0.11205096,-0.01984298,0.01 706185,-0.00689112,0.00015365,0.02198047,0.17294029,-0.00509781,-0.035 10523,-0.00167626,0.00078108,0.00459497,-0.00011318,-0.00407024,0.0280 4417,0.02609105,0.00353686,-0.03648433,0.02606774,0.00077413,-0.023878 73,-0.05150756,-0.00239477,0.05104895,-0.04354199,0.03445587,-0.009982 61,0.00131870,0.00552102,-0.01108825,-0.02844917,0.02348949,-0.0018389 2,0.06779313,0.01971070,-0.10361420,0.01393787,0.00489359,-0.00361485, 0.01897905,0.01952482,-0.00361485,-0.00171263,-0.06477698,0.13319133,- 0.00998252,0.02436394,-0.03648433,-0.01236345,0.02296239,-0.02387873,- 0.00056372,-0.00244886,0.00588914,0.02367985,-0.04580424,0.05104895,-0 .10382677,-0.12250383,-0.05001189,0.00467557,0.00121792,0.00234410,-0. 02554661,-0.01510277,0.00118817,0.00288104,0.02064682,-0.00077175,0.12 181675,-0.12250383,-0.24528201,-0.08662314,0.00121792,0.00608190,0.004 06010,0.00423411,0.00608190,-0.00020515,0.00130995,-0.02234575,0.00092 641,0.11574172,0.25546377,-0.05001210,-0.08662350,-0.06846250,-0.00949 713,-0.01644951,-0.02679553,0.01302947,0.00663147,0.00342665,-0.000771 71,0.01459958,0.00342665,0.04725136,0.08184175,0.08840495\\0.00006026, 0.00010438,0.00004261,0.00000613,0.00001062,-0.00014936,-0.00013877,0. 00001062,0.00005557,0.00007858,-0.00011487,0.00005557,-0.00000620,-0.0 0001074,-0.00000438\\\@ The archive entry for this job was punched. EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:22:14 2026.