Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273133/Gau-32980.inp" -scrdir="/scratch/webmo-1704971/273133/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32982. 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 20-Aug-2025 ****************************************** %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; -------------------- CCl2 dichlorocarbene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.76 B2 1.76 A1 109.47122 1 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 ! ! A1 A(2,1,3) 109.4712 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= 20 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 2.874068 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.863716 2 17 0 -0.000000 1.437034 -0.152420 3 17 0 -0.000000 -1.437034 -0.152420 --------------------------------------------------------------------- Rotational constants (GHZ): 47.7863975 3.4992240 3.2604715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 114.5475132865 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 97 RedAO= T EigKep= 1.01D-03 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -958.460197724 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60160-101.60160 -10.34079 -9.51506 -9.51504 Alpha occ. eigenvalues -- -7.27825 -7.27825 -7.27236 -7.27236 -7.26875 Alpha occ. eigenvalues -- -7.26875 -0.93305 -0.86253 -0.61776 -0.47484 Alpha occ. eigenvalues -- -0.41866 -0.41803 -0.36085 -0.33994 -0.28086 Alpha virt. eigenvalues -- -0.14138 -0.03431 0.00539 0.01469 0.05477 Alpha virt. eigenvalues -- 0.05725 0.05833 0.08701 0.08790 0.09085 Alpha virt. eigenvalues -- 0.10202 0.10575 0.12193 0.14867 0.17912 Alpha virt. eigenvalues -- 0.33935 0.35525 0.36923 0.36926 0.40676 Alpha virt. eigenvalues -- 0.40908 0.41521 0.42054 0.42873 0.43682 Alpha virt. eigenvalues -- 0.44322 0.46298 0.48444 0.50643 0.55623 Alpha virt. eigenvalues -- 0.57466 0.62989 0.64741 0.72287 0.73662 Alpha virt. eigenvalues -- 0.90357 0.93051 0.94441 1.08303 1.09437 Alpha virt. eigenvalues -- 1.24120 1.26156 2.19160 2.21125 2.21159 Alpha virt. eigenvalues -- 2.25420 2.29229 2.29337 2.30118 2.33368 Alpha virt. eigenvalues -- 2.33478 2.36501 2.41615 2.44649 2.46922 Alpha virt. eigenvalues -- 2.51584 2.58685 2.64289 2.64773 2.99009 Alpha virt. eigenvalues -- 3.15493 3.24065 3.25603 3.28575 3.41293 Alpha virt. eigenvalues -- 3.48434 9.63597 9.70104 23.22789 25.75785 Alpha virt. eigenvalues -- 25.78143 25.79013 25.90477 26.59179 27.03548 Alpha virt. eigenvalues -- 215.62669 215.69002 Condensed to atoms (all electrons): 1 2 3 1 C 6.028604 0.151442 0.151442 2 Cl 0.151442 16.752073 -0.069259 3 Cl 0.151442 -0.069259 16.752073 Mulliken charges: 1 1 C -0.331488 2 Cl 0.165744 3 Cl 0.165744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.331488 2 Cl 0.165744 3 Cl 0.165744 Electronic spatial extent (au): = 338.6184 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.0230 Tot= 1.0230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3037 YY= -29.1821 ZZ= -33.4303 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6684 YY= 1.7899 ZZ= -2.4583 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -9.0494 XYY= 0.0000 XXY= -0.0000 XXZ= -1.3558 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.2287 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8893 YYYY= -324.5278 ZZZZ= -79.0793 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.4311 XXZZ= -17.5337 YYZZ= -67.1256 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.145475132865D+02 E-N=-2.504873009092D+03 KE= 9.560903248549D+02 Symmetry A1 KE= 4.497155485419D+02 Symmetry A2 KE= 4.599557738214D+01 Symmetry B1 KE= 4.495585887697D+01 Symmetry B2 KE= 4.154233400539D+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 0.007098097 0.000000000 0.005019112 2 17 0.001060713 -0.000000000 -0.009028744 3 17 -0.008158810 -0.000000000 0.004009632 ------------------------------------------------------------------- Cartesian Forces: Max 0.009028744 RMS 0.005173234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009028744 RMS 0.007648140 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 R1 0.29539 R2 0.00000 0.29539 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.29539 0.29539 RFO step: Lambda=-6.00473713D-04 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03137931 RMS(Int)= 0.00010124 Iteration 2 RMS(Cart)= 0.00011493 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.98D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 -0.00903 0.00000 -0.03050 -0.03050 3.29541 R2 3.32592 -0.00903 0.00000 -0.03050 -0.03050 3.29541 A1 1.91063 -0.00353 0.00000 -0.01408 -0.01408 1.89656 Item Value Threshold Converged? Maximum Force 0.009029 0.000450 NO RMS Force 0.007648 0.000300 NO Maximum Displacement 0.031571 0.001800 NO RMS Displacement 0.031330 0.001200 NO Predicted change in Energy=-3.008563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000369 -0.000000 -0.000261 2 17 0 0.011906 -0.000000 1.743554 3 17 0 1.647807 0.000000 -0.569960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.743858 0.000000 3 Cl 1.743858 2.833465 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.864292 2 17 0 0.000000 1.416732 -0.152522 3 17 0 -0.000000 -1.416732 -0.152522 --------------------------------------------------------------------- Rotational constants (GHZ): 47.7227108 3.6002293 3.3476785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.8777680224 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 97 RedAO= T EigKep= 9.71D-04 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273133/Gau-32982.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) 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=26137363. 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) = -958.460541871 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.003990264 0.000000000 0.002821542 2 17 -0.001361845 -0.000000000 -0.002306374 3 17 -0.002628418 -0.000000000 -0.000515169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990264 RMS 0.002061048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004434237 RMS 0.003182727 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-04 DEPred=-3.01D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 5.0454D-01 1.3613D-01 Trust test= 1.14D+00 RLast= 4.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.24630 R2 -0.04909 0.24630 A1 0.04955 0.04955 0.35087 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17005 0.29539 0.37802 RFO step: Lambda=-1.36693792D-04 EMin= 1.70048374D-01 Quartic linear search produced a step of 0.14270. Iteration 1 RMS(Cart)= 0.01544518 RMS(Int)= 0.00011009 Iteration 2 RMS(Cart)= 0.00014555 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.51D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29541 -0.00232 -0.00435 -0.01136 -0.01571 3.27970 R2 3.29541 -0.00232 -0.00435 -0.01136 -0.01571 3.27970 A1 1.89656 0.00443 -0.00201 0.01916 0.01715 1.91371 Item Value Threshold Converged? Maximum Force 0.004434 0.000450 NO RMS Force 0.003183 0.000300 NO Maximum Displacement 0.017466 0.001800 NO RMS Displacement 0.015399 0.001200 NO Predicted change in Energy=-7.524290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008873 -0.000000 0.006274 2 17 0 0.006203 -0.000000 1.741816 3 17 0 1.644267 0.000000 -0.574757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.735543 0.000000 3 Cl 1.735543 2.837210 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.849860 2 17 0 0.000000 1.418605 -0.149975 3 17 0 -0.000000 -1.418605 -0.149975 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3573489 3.5907302 3.3472210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 116.1031059427 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 97 RedAO= T EigKep= 9.47D-04 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273133/Gau-32982.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -958.460610899 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000291814 0.000000000 -0.000206344 2 17 0.000119257 -0.000000000 0.000140860 3 17 0.000172557 -0.000000000 0.000065483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291814 RMS 0.000147521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391839 RMS 0.000253718 Search for a local minimum. Step number 3 out of a maximum of 20 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= -6.90D-05 DEPred=-7.52D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4220D-02 Trust test= 9.17D-01 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.24889 R2 -0.04650 0.24889 A1 0.04219 0.04219 0.35861 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18222 0.29539 0.37879 RFO step: Lambda=-1.48724954D-08 EMin= 1.82215401D-01 Quartic linear search produced a step of -0.06922. Iteration 1 RMS(Cart)= 0.00115361 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.59D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27970 0.00014 0.00109 -0.00013 0.00096 3.28066 R2 3.27970 0.00014 0.00109 -0.00013 0.00096 3.28066 A1 1.91371 -0.00039 -0.00119 -0.00013 -0.00131 1.91240 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000254 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-3.953044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7355 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7355 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.6475 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008873 -0.000000 0.006274 2 17 0 0.006203 -0.000000 1.741816 3 17 0 1.644267 0.000000 -0.574757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.735543 0.000000 3 Cl 1.735543 2.837210 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.849860 2 17 0 0.000000 1.418605 -0.149975 3 17 0 -0.000000 -1.418605 -0.149975 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3573489 3.5907302 3.3472210 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60201-101.60201 -10.33366 -9.51592 -9.51590 Alpha occ. eigenvalues -- -7.27908 -7.27908 -7.27323 -7.27323 -7.26952 Alpha occ. eigenvalues -- -7.26952 -0.94098 -0.86568 -0.61770 -0.47862 Alpha occ. eigenvalues -- -0.42238 -0.42217 -0.36191 -0.33980 -0.27572 Alpha virt. eigenvalues -- -0.13732 -0.02720 0.01009 0.01438 0.05438 Alpha virt. eigenvalues -- 0.05816 0.06028 0.08655 0.08779 0.09305 Alpha virt. eigenvalues -- 0.10402 0.10597 0.12223 0.15017 0.17997 Alpha virt. eigenvalues -- 0.33971 0.35467 0.36716 0.36878 0.40399 Alpha virt. eigenvalues -- 0.40827 0.41412 0.42380 0.42773 0.43763 Alpha virt. eigenvalues -- 0.44278 0.46746 0.48714 0.50567 0.55708 Alpha virt. eigenvalues -- 0.57575 0.63082 0.65674 0.72830 0.74884 Alpha virt. eigenvalues -- 0.91202 0.93983 0.95571 1.09288 1.10986 Alpha virt. eigenvalues -- 1.23904 1.26242 2.19137 2.21072 2.21435 Alpha virt. eigenvalues -- 2.25698 2.29058 2.29988 2.30007 2.33444 Alpha virt. eigenvalues -- 2.33694 2.36792 2.41867 2.44935 2.46684 Alpha virt. eigenvalues -- 2.52467 2.60545 2.65290 2.66361 2.99365 Alpha virt. eigenvalues -- 3.16903 3.24386 3.25834 3.28661 3.41585 Alpha virt. eigenvalues -- 3.48088 9.63572 9.70767 23.24223 25.76183 Alpha virt. eigenvalues -- 25.78484 25.79790 25.91212 26.61239 27.07892 Alpha virt. eigenvalues -- 215.62677 215.69791 Condensed to atoms (all electrons): 1 2 3 1 C 6.070075 0.145817 0.145817 2 Cl 0.145817 16.748926 -0.075598 3 Cl 0.145817 -0.075598 16.748926 Mulliken charges: 1 1 C -0.361710 2 Cl 0.180855 3 Cl 0.180855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.361710 2 Cl 0.180855 3 Cl 0.180855 Electronic spatial extent (au): = 331.5333 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.1226 Tot= 1.1226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2233 YY= -29.0112 ZZ= -33.5513 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7053 YY= 1.9174 ZZ= -2.6227 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.2139 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3856 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1482 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7416 YYYY= -316.2434 ZZZZ= -78.7094 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -60.9028 XXZZ= -17.4434 YYZZ= -65.6138 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.161031059427D+02 E-N=-2.508001932575D+03 KE= 9.561545293945D+02 Symmetry A1 KE= 4.497091695573D+02 Symmetry A2 KE= 4.600804517320D+01 Symmetry B1 KE= 4.494581156980D+01 Symmetry B2 KE= 4.154915030942D+02 B after Tr= 0.004611 0.000000 0.003261 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 Variables: B1=1.7355432 B2=1.7355432 A1=109.64753094 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C1Cl2\ESSELMAN\20-Aug-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CCl2 dichlorocarbene\\0,1\C,0. 0088734761,0.,0.0062744951\Cl,0.0062031744,0.,1.7418156439\Cl,1.644267 2627,0.,-0.5747568057\\Version=ES64L-G16RevC.01\State=1-A1\HF=-958.460 6109\RMSD=2.761e-09\RMSF=1.475e-04\Dipole=0.3606102,0.,0.2549899\Quadr upole=-0.8247606,0.5243715,0.3003892,0.,-1.5912021,0.\PG=C02V [C2(C1), SGV(Cl2)]\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 30.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:14:06 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273133/Gau-32982.chk" -------------------- CCl2 dichlorocarbene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0088734761,0.,0.0062744951 Cl,0,0.0062031744,0.,1.7418156439 Cl,0,1.6442672627,0.,-0.5747568057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7355 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7355 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6475 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 0.008873 -0.000000 0.006274 2 17 0 0.006203 -0.000000 1.741816 3 17 0 1.644267 0.000000 -0.574757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.735543 0.000000 3 Cl 1.735543 2.837210 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.849860 2 17 0 -0.000000 1.418605 -0.149975 3 17 0 -0.000000 -1.418605 -0.149975 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3573489 3.5907302 3.3472210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 116.1031059427 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 97 RedAO= T EigKep= 9.47D-04 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273133/Gau-32982.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -958.460610899 A.U. after 1 cycles NFock= 1 Conv=0.52D-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 97 NBasis= 97 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 97 NOA= 20 NOB= 20 NVA= 77 NVB= 77 **** Warning!!: The largest alpha MO coefficient is 0.18668910D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=26084310. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.71D-14 1.11D-08 XBig12= 8.20D+01 6.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.71D-14 1.11D-08 XBig12= 2.21D+01 1.88D+00. 9 vectors produced by pass 2 Test12= 1.71D-14 1.11D-08 XBig12= 7.25D-01 2.83D-01. 9 vectors produced by pass 3 Test12= 1.71D-14 1.11D-08 XBig12= 4.95D-02 7.27D-02. 9 vectors produced by pass 4 Test12= 1.71D-14 1.11D-08 XBig12= 3.14D-04 6.60D-03. 9 vectors produced by pass 5 Test12= 1.71D-14 1.11D-08 XBig12= 2.08D-06 3.89D-04. 8 vectors produced by pass 6 Test12= 1.71D-14 1.11D-08 XBig12= 9.26D-09 2.69D-05. 3 vectors produced by pass 7 Test12= 1.71D-14 1.11D-08 XBig12= 3.76D-11 2.09D-06. 2 vectors produced by pass 8 Test12= 1.71D-14 1.11D-08 XBig12= 1.21D-13 8.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 40.79 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60201-101.60201 -10.33366 -9.51592 -9.51590 Alpha occ. eigenvalues -- -7.27908 -7.27908 -7.27323 -7.27323 -7.26952 Alpha occ. eigenvalues -- -7.26952 -0.94098 -0.86568 -0.61770 -0.47862 Alpha occ. eigenvalues -- -0.42238 -0.42217 -0.36191 -0.33980 -0.27572 Alpha virt. eigenvalues -- -0.13732 -0.02720 0.01009 0.01438 0.05438 Alpha virt. eigenvalues -- 0.05816 0.06028 0.08655 0.08779 0.09305 Alpha virt. eigenvalues -- 0.10402 0.10597 0.12223 0.15017 0.17997 Alpha virt. eigenvalues -- 0.33971 0.35467 0.36716 0.36878 0.40399 Alpha virt. eigenvalues -- 0.40827 0.41412 0.42380 0.42773 0.43763 Alpha virt. eigenvalues -- 0.44278 0.46746 0.48714 0.50567 0.55708 Alpha virt. eigenvalues -- 0.57575 0.63082 0.65674 0.72830 0.74884 Alpha virt. eigenvalues -- 0.91202 0.93983 0.95571 1.09288 1.10986 Alpha virt. eigenvalues -- 1.23904 1.26242 2.19137 2.21072 2.21435 Alpha virt. eigenvalues -- 2.25698 2.29058 2.29988 2.30007 2.33444 Alpha virt. eigenvalues -- 2.33694 2.36792 2.41867 2.44935 2.46684 Alpha virt. eigenvalues -- 2.52467 2.60545 2.65290 2.66361 2.99365 Alpha virt. eigenvalues -- 3.16903 3.24386 3.25834 3.28661 3.41585 Alpha virt. eigenvalues -- 3.48088 9.63572 9.70767 23.24223 25.76183 Alpha virt. eigenvalues -- 25.78484 25.79790 25.91212 26.61239 27.07892 Alpha virt. eigenvalues -- 215.62677 215.69791 Condensed to atoms (all electrons): 1 2 3 1 C 6.070075 0.145817 0.145817 2 Cl 0.145817 16.748926 -0.075598 3 Cl 0.145817 -0.075598 16.748926 Mulliken charges: 1 1 C -0.361710 2 Cl 0.180855 3 Cl 0.180855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.361710 2 Cl 0.180855 3 Cl 0.180855 APT charges: 1 1 C 0.730406 2 Cl -0.365203 3 Cl -0.365203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.730406 2 Cl -0.365203 3 Cl -0.365203 Electronic spatial extent (au): = 331.5333 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.1226 Tot= 1.1226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2233 YY= -29.0112 ZZ= -33.5513 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7053 YY= 1.9174 ZZ= -2.6227 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -9.2139 XYY= 0.0000 XXY= -0.0000 XXZ= -1.3856 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.1482 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7416 YYYY= -316.2434 ZZZZ= -78.7094 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -60.9028 XXZZ= -17.4434 YYZZ= -65.6138 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.161031059427D+02 E-N=-2.508001933244D+03 KE= 9.561545296833D+02 Symmetry A1 KE= 4.497091696351D+02 Symmetry A2 KE= 4.600804521351D+01 Symmetry B1 KE= 4.494581164199D+01 Symmetry B2 KE= 4.154915031927D+02 Exact polarizability: 27.059 -0.000 59.909 0.000 -0.000 35.415 Approx polarizability: 44.284 0.000 103.950 0.000 0.000 59.092 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 --- -21.1162 -6.1695 -2.6056 -0.0041 -0.0039 0.0015 Low frequencies --- 329.5526 703.3801 721.3358 Diagonal vibrational polarizability: 0.0000000 20.2743424 1.7039971 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 A1 A1 B2 Frequencies -- 329.5526 703.3801 721.3358 Red. masses -- 30.1158 14.1425 13.8603 Frc consts -- 1.9271 4.1225 4.2491 IR Inten -- 0.8299 27.5461 392.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.46 0.00 0.00 0.95 0.00 0.96 -0.00 2 17 0.00 0.62 0.08 -0.00 0.14 -0.16 0.00 -0.16 0.12 3 17 -0.00 -0.62 0.08 -0.00 -0.14 -0.16 -0.00 -0.16 -0.12 ------------------- - 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 Molecular mass: 81.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 36.564792 502.611193 539.175985 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.36878 0.17233 0.16064 Rotational constants (GHZ): 49.35735 3.59073 3.34722 Zero-point vibrational energy 10492.9 (Joules/Mol) 2.50785 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 474.15 1012.01 1037.84 (Kelvin) Zero-point correction= 0.003997 (Hartree/Particle) Thermal correction to Energy= 0.007429 Thermal correction to Enthalpy= 0.008373 Thermal correction to Gibbs Free Energy= -0.021751 Sum of electronic and zero-point Energies= -958.456614 Sum of electronic and thermal Energies= -958.453182 Sum of electronic and thermal Enthalpies= -958.452237 Sum of electronic and thermal Free Energies= -958.482362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.662 9.190 63.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.124 Rotational 0.889 2.981 22.431 Vibrational 2.884 3.228 1.846 Vibration 1 0.712 1.616 1.262 Q Log10(Q) Ln(Q) Total Bot 0.101077D+11 10.004654 23.036568 Total V=0 0.696504D+12 11.842923 27.269339 Vib (Bot) 0.194602D-01 -1.710854 -3.939386 Vib (Bot) 1 0.567125D+00 -0.246321 -0.567176 Vib (V=0) 0.134096D+01 0.127415 0.293385 Vib (V=0) 1 0.125606D+01 0.099011 0.227982 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291528D+08 7.464680 17.188060 Rotational 0.178168D+05 4.250829 9.787894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291820 0.000000000 -0.000206348 2 17 0.000119260 -0.000000000 0.000140862 3 17 0.000172560 -0.000000000 0.000065486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291820 RMS 0.000147524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000391849 RMS 0.000253723 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 A1 R1 0.17737 R2 0.03662 0.17737 A1 0.04947 0.04947 0.36941 ITU= 0 Eigenvalues --- 0.14075 0.18713 0.39626 Angle between quadratic step and forces= 18.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115652 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27970 0.00014 0.00000 0.00096 0.00096 3.28066 R2 3.27970 0.00014 0.00000 0.00096 0.00096 3.28066 A1 1.91371 -0.00039 0.00000 -0.00132 -0.00132 1.91239 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000254 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-3.936818D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7355 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7355 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.6475 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.441655D+00 0.112258D+01 0.374451D+01 x 0.360610D+00 0.916580D+00 0.305738D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.254990D+00 0.648120D+00 0.216189D+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 0.407943D+02 0.604509D+01 0.672607D+01 aniso 0.295716D+02 0.438205D+01 0.487569D+01 xx 0.435797D+02 0.645785D+01 0.718533D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.270587D+02 0.400968D+01 0.446137D+01 zx -0.115467D+02 -0.171104D+01 -0.190379D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.517445D+02 0.766774D+01 0.853151D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.02053706 17 -2.68077514 -0.00000000 1.90995111 17 2.68077514 0.00000000 1.90995111 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.441655D+00 0.112258D+01 0.374451D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.441655D+00 0.112258D+01 0.374451D+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 0.407943D+02 0.604509D+01 0.672607D+01 aniso 0.295716D+02 0.438205D+01 0.487569D+01 xx 0.599092D+02 0.887763D+01 0.987770D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.270587D+02 0.400968D+01 0.446137D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.354150D+02 0.524796D+01 0.583914D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C1Cl2\ESSELMAN\20-Aug-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\CCl2 dichlorocarbene\\0,1\C,0.0088734761,0.,0.0062744951\C l,0.0062031744,0.,1.7418156439\Cl,1.6442672627,0.,-0.5747568057\\Versi on=ES64L-G16RevC.01\State=1-A1\HF=-958.4606109\RMSD=5.176e-10\RMSF=1.4 75e-04\ZeroPoint=0.0039965\Thermal=0.0074292\ETot=-958.4531817\HTot=-9 58.4522375\GTot=-958.4823617\Dipole=0.3606102,0.,0.2549899\DipoleDeriv =0.9687994,0.,-0.6892527,0.,-0.2337568,0.,-0.6892527,0.,1.4561747,0.03 59686,0.,-0.0547082,0.,0.1168784,0.,0.376005,0.,-1.2484557,-1.004768,0 .,0.7439609,0.,0.1168784,0.,0.3132478,0.,-0.2077191\Polar=43.5797308,0 .,27.0586686,-11.5466954,0.,51.7444774\Quadrupole=-0.8247606,0.5243715 ,0.3003891,0.,-1.5912019,0.\PG=C02V [C2(C1),SGV(Cl2)]\NImag=0\\0.18066 922,0.,-0.00017284,-0.00517933,0.,0.18433156,-0.03159884,0.,-0.0221669 0,0.03435036,0.,0.00008642,0.,0.,-0.00004770,-0.01418623,0.,-0.1509015 5,-0.01527794,0.,0.17730899,-0.14907038,0.,0.02734623,-0.00275153,0.,0 .02946417,0.15182191,0.,0.00008642,0.,0.,-0.00003872,0.,0.,-0.00004770 ,0.01936556,0.,-0.03343001,0.03744485,0.,-0.02640744,-0.05681041,0.,0. 05983744\\0.00029182,0.,0.00020635,-0.00011926,0.,-0.00014086,-0.00017 256,0.,-0.00006549\\\@ The archive entry for this job was punched. THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:14:11 2025.