Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/622867/Gau-23662.inp" -scrdir="/scratch/webmo-13362/622867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23663. 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 2-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 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= 53 RedAO= T EigKep= 1.90D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=11549850. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.383024868 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59141-101.59140 -10.34744 -9.50899 -9.50897 Alpha occ. eigenvalues -- -7.27133 -7.27131 -7.26544 -7.26542 -7.26191 Alpha occ. eigenvalues -- -7.26191 -0.93161 -0.85911 -0.61298 -0.46955 Alpha occ. eigenvalues -- -0.41364 -0.41279 -0.35681 -0.33615 -0.27188 Alpha virt. eigenvalues -- -0.13191 -0.01773 0.03913 0.29456 0.36827 Alpha virt. eigenvalues -- 0.39774 0.39922 0.40555 0.42585 0.45183 Alpha virt. eigenvalues -- 0.48119 0.54097 0.54395 0.63354 0.75723 Alpha virt. eigenvalues -- 0.77026 0.81539 0.81945 0.82782 0.83848 Alpha virt. eigenvalues -- 0.87861 0.94530 0.95259 1.03559 1.05271 Alpha virt. eigenvalues -- 1.70888 1.72898 1.76664 2.02186 2.14948 Alpha virt. eigenvalues -- 3.86870 4.23381 4.25618 Condensed to atoms (all electrons): 1 2 3 1 C 5.864899 0.131393 0.131393 2 Cl 0.131393 16.883811 -0.079047 3 Cl 0.131393 -0.079047 16.883811 Mulliken charges: 1 1 C -0.127686 2 Cl 0.063843 3 Cl 0.063843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127686 2 Cl 0.063843 3 Cl 0.063843 Electronic spatial extent (au): = 337.9240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.9355 Tot= 0.9355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5681 YY= -29.6234 ZZ= -32.7906 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0927 YY= 1.0373 ZZ= -2.1299 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -8.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9338 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.4863 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.2391 YYYY= -322.7420 ZZZZ= -72.0555 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -61.1745 XXZZ= -15.6983 YYZZ= -64.8324 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.145475132865D+02 E-N=-2.504177129897D+03 KE= 9.553403194845D+02 Symmetry A1 KE= 4.493124479582D+02 Symmetry A2 KE= 4.596302570533D+01 Symmetry B1 KE= 4.495083299209D+01 Symmetry B2 KE= 4.151140128289D+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 0.002005760 0.000000000 0.001418287 2 17 0.000627782 -0.000000000 -0.003015248 3 17 -0.002633543 -0.000000000 0.001596962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015248 RMS 0.001666876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015248 RMS 0.002741228 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=-7.89732225D-05 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01359292 RMS(Int)= 0.00002798 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.71D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 -0.00302 0.00000 -0.01020 -0.01020 3.31571 R2 3.32592 -0.00302 0.00000 -0.01020 -0.01020 3.31571 A1 1.91063 -0.00209 0.00000 -0.00835 -0.00835 1.90228 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.002741 0.000300 NO Maximum Displacement 0.014385 0.001800 NO RMS Displacement 0.013588 0.001200 NO Predicted change in Energy=-3.949759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001554 0.000000 -0.001098 2 17 0 0.005771 -0.000000 1.753486 3 17 0 1.655126 0.000000 -0.579054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.754600 0.000000 3 Cl 1.754600 2.856767 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 0.866142 2 17 0 0.000000 1.428383 -0.152849 3 17 0 -0.000000 -1.428383 -0.152849 --------------------------------------------------------------------- Rotational constants (GHZ): 47.5190939 3.5417367 3.2960709 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.0585501469 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= 53 RedAO= T EigKep= 1.89D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/622867/Gau-23663.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) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11549850. 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) = -958.383061987 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0032 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 0.001275618 0.000000000 0.000901998 2 17 -0.000584009 -0.000000000 -0.000527083 3 17 -0.000691609 -0.000000000 -0.000374915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275618 RMS 0.000639320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929095 RMS 0.001194736 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= -3.71D-05 DEPred=-3.95D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 5.0454D-01 5.0019D-02 Trust test= 9.40D-01 RLast= 1.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.25362 R2 -0.04177 0.25362 A1 0.03879 0.03879 0.38630 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19602 0.29539 0.40212 RFO step: Lambda=-1.44569749D-05 EMin= 1.96024718D-01 Quartic linear search produced a step of -0.06172. Iteration 1 RMS(Cart)= 0.00506468 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.36D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31571 -0.00053 0.00063 -0.00419 -0.00356 3.31215 R2 3.31571 -0.00053 0.00063 -0.00419 -0.00356 3.31215 A1 1.90228 0.00193 0.00052 0.00519 0.00570 1.90799 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.005313 0.001800 NO RMS Displacement 0.005059 0.001200 NO Predicted change in Energy=-7.380149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001258 -0.000000 0.000890 2 17 0 0.003579 -0.000000 1.753604 3 17 0 1.654507 0.000000 -0.581160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.752716 0.000000 3 Cl 1.752716 2.859491 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 0.861751 2 17 0 -0.000000 1.429745 -0.152074 3 17 0 -0.000000 -1.429745 -0.152074 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0045562 3.5349921 3.2925342 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.0736872846 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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/622867/Gau-23663.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) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11549850. 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) = -958.383069683 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0032 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 0.000055723 0.000000000 0.000039402 2 17 -0.000023341 -0.000000000 -0.000026094 3 17 -0.000032382 -0.000000000 -0.000013309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055723 RMS 0.000028105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077196 RMS 0.000049410 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= -7.70D-06 DEPred=-7.38D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 5.0454D-01 2.2818D-02 Trust test= 1.04D+00 RLast= 7.61D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.25244 R2 -0.04295 0.25244 A1 0.04253 0.04253 0.37795 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19022 0.29539 0.39722 RFO step: Lambda= 0.00000000D+00 EMin= 1.90222136D-01 Quartic linear search produced a step of 0.04430. Iteration 1 RMS(Cart)= 0.00021584 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31215 -0.00003 -0.00016 -0.00002 -0.00017 3.31198 R2 3.31215 -0.00003 -0.00016 -0.00002 -0.00017 3.31198 A1 1.90799 0.00008 0.00025 -0.00001 0.00024 1.90823 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.394478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7527 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3195 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001258 -0.000000 0.000890 2 17 0 0.003579 -0.000000 1.753604 3 17 0 1.654507 0.000000 -0.581160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.752716 0.000000 3 Cl 1.752716 2.859491 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 0.861751 2 17 0 0.000000 1.429745 -0.152074 3 17 0 -0.000000 -1.429745 -0.152074 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0045562 3.5349921 3.2925342 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59147-101.59146 -10.34528 -9.50918 -9.50916 Alpha occ. eigenvalues -- -7.27152 -7.27149 -7.26563 -7.26562 -7.26208 Alpha occ. eigenvalues -- -7.26208 -0.93407 -0.85986 -0.61288 -0.47047 Alpha occ. eigenvalues -- -0.41494 -0.41390 -0.35704 -0.33584 -0.27045 Alpha virt. eigenvalues -- -0.13055 -0.01492 0.04195 0.29462 0.36843 Alpha virt. eigenvalues -- 0.39724 0.39994 0.40444 0.42620 0.45163 Alpha virt. eigenvalues -- 0.47955 0.54130 0.54528 0.63532 0.75587 Alpha virt. eigenvalues -- 0.77029 0.81410 0.81860 0.82759 0.83904 Alpha virt. eigenvalues -- 0.87818 0.94655 0.95668 1.03952 1.05345 Alpha virt. eigenvalues -- 1.71220 1.73264 1.77196 2.02731 2.15800 Alpha virt. eigenvalues -- 3.87194 4.23455 4.25910 Condensed to atoms (all electrons): 1 2 3 1 C 5.867264 0.133106 0.133106 2 Cl 0.133106 16.881976 -0.081819 3 Cl 0.133106 -0.081819 16.881976 Mulliken charges: 1 1 C -0.133476 2 Cl 0.066738 3 Cl 0.066738 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133476 2 Cl 0.066738 3 Cl 0.066738 Electronic spatial extent (au): = 335.2675 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.9682 Tot= 0.9682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5401 YY= -29.5802 ZZ= -32.8161 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= 1.0653 ZZ= -2.1706 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.4841 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9395 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.4795 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1816 YYYY= -319.6676 ZZZZ= -72.0335 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.6071 XXZZ= -15.6746 YYZZ= -64.2485 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.150736872846D+02 E-N=-2.505237238541D+03 KE= 9.553597913315D+02 Symmetry A1 KE= 4.493080220533D+02 Symmetry A2 KE= 4.596783491913D+01 Symmetry B1 KE= 4.494790849368D+01 Symmetry B2 KE= 4.151360258654D+02 B after Tr= 0.000654 -0.000000 0.000462 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=1.7527158 B2=1.7527158 A1=109.31949359 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C1Cl2\BESSELMAN\02-Jul-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CCl2 dichlorocarbene\ \0,1\C,0.0012582578,0.,0.0008897227\Cl,0.0035789725,0.,1.7536039846\Cl ,1.6545066829,0.,-0.5811603739\\Version=ES64L-G16RevC.01\State=1-A1\HF =-958.3830697\RMSD=2.275e-09\RMSF=2.810e-05\Dipole=0.3110045,0.,0.2199 134\Quadrupole=-0.8118636,0.8217874,-0.0099238,0.,-1.1341143,0.\PG=C02 V [C2(C1),SGV(Cl2)]\\@ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 58.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 2 16:41:14 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/622867/Gau-23663.chk" -------------------- CCl2 dichlorocarbene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0012582578,0.,0.0008897227 Cl,0,0.0035789725,0.,1.7536039846 Cl,0,1.6545066829,0.,-0.5811603739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7527 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3195 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 0.001258 0.000000 0.000890 2 17 0 0.003579 -0.000000 1.753604 3 17 0 1.654507 0.000000 -0.581160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.752716 0.000000 3 Cl 1.752716 2.859491 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 0.861751 2 17 0 0.000000 1.429745 -0.152074 3 17 0 -0.000000 -1.429745 -0.152074 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0045562 3.5349921 3.2925342 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.0736872846 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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/622867/Gau-23663.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) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=11549850. 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) = -958.383069683 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 53 NOA= 20 NOB= 20 NVA= 33 NVB= 33 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=11510671. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.33D-15 1.11D-08 XBig12= 7.14D+01 5.95D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.33D-15 1.11D-08 XBig12= 1.28D+01 1.54D+00. 9 vectors produced by pass 2 Test12= 7.33D-15 1.11D-08 XBig12= 3.99D-01 2.33D-01. 9 vectors produced by pass 3 Test12= 7.33D-15 1.11D-08 XBig12= 1.88D-02 5.94D-02. 9 vectors produced by pass 4 Test12= 7.33D-15 1.11D-08 XBig12= 1.23D-04 4.44D-03. 9 vectors produced by pass 5 Test12= 7.33D-15 1.11D-08 XBig12= 5.65D-07 3.44D-04. 4 vectors produced by pass 6 Test12= 7.33D-15 1.11D-08 XBig12= 8.39D-10 1.17D-05. 2 vectors produced by pass 7 Test12= 7.33D-15 1.11D-08 XBig12= 7.72D-13 2.90D-07. 1 vectors produced by pass 8 Test12= 7.33D-15 1.11D-08 XBig12= 8.88D-16 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 30.95 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) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59147-101.59146 -10.34528 -9.50918 -9.50916 Alpha occ. eigenvalues -- -7.27152 -7.27149 -7.26563 -7.26562 -7.26208 Alpha occ. eigenvalues -- -7.26208 -0.93407 -0.85986 -0.61288 -0.47047 Alpha occ. eigenvalues -- -0.41494 -0.41390 -0.35704 -0.33584 -0.27045 Alpha virt. eigenvalues -- -0.13055 -0.01492 0.04195 0.29462 0.36843 Alpha virt. eigenvalues -- 0.39724 0.39994 0.40444 0.42620 0.45163 Alpha virt. eigenvalues -- 0.47955 0.54130 0.54528 0.63532 0.75587 Alpha virt. eigenvalues -- 0.77029 0.81410 0.81860 0.82759 0.83904 Alpha virt. eigenvalues -- 0.87818 0.94655 0.95668 1.03952 1.05345 Alpha virt. eigenvalues -- 1.71220 1.73264 1.77196 2.02731 2.15800 Alpha virt. eigenvalues -- 3.87194 4.23455 4.25910 Condensed to atoms (all electrons): 1 2 3 1 C 5.867264 0.133106 0.133106 2 Cl 0.133106 16.881976 -0.081819 3 Cl 0.133106 -0.081819 16.881976 Mulliken charges: 1 1 C -0.133476 2 Cl 0.066738 3 Cl 0.066738 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133476 2 Cl 0.066738 3 Cl 0.066738 APT charges: 1 1 C 0.812068 2 Cl -0.406034 3 Cl -0.406034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.812068 2 Cl -0.406034 3 Cl -0.406034 Electronic spatial extent (au): = 335.2675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.9682 Tot= 0.9682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5401 YY= -29.5802 ZZ= -32.8161 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= 1.0653 ZZ= -2.1706 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.4841 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9395 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.4795 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1816 YYYY= -319.6676 ZZZZ= -72.0335 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.6071 XXZZ= -15.6746 YYZZ= -64.2485 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.150736872846D+02 E-N=-2.505237237873D+03 KE= 9.553597910303D+02 Symmetry A1 KE= 4.493080219332D+02 Symmetry A2 KE= 4.596783488547D+01 Symmetry B1 KE= 4.494790844725D+01 Symmetry B2 KE= 4.151360257643D+02 Exact polarizability: 16.423 -0.000 51.713 0.000 -0.000 24.709 Approx polarizability: 25.310 0.000 90.038 0.000 -0.000 43.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0058 0.0064 0.0077 4.2582 4.7447 14.3376 Low frequencies --- 326.3693 707.0560 715.7248 Diagonal vibrational polarizability: 0.0000000 22.0739611 2.5595513 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 B2 A1 Frequencies -- 326.3693 707.0560 715.7248 Red. masses -- 30.4411 13.8672 14.0719 Frc consts -- 1.9104 4.0846 4.2471 IR Inten -- 0.4606 410.0669 46.5068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.44 0.00 0.96 0.00 0.00 0.00 0.95 2 17 0.00 0.63 0.08 -0.00 -0.16 0.12 -0.00 0.14 -0.16 3 17 -0.00 -0.63 0.08 -0.00 -0.16 -0.12 -0.00 -0.14 -0.16 ------------------- - 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 -- 37.595206 510.536141 548.131348 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) 2.30386 0.16965 0.15802 Rotational constants (GHZ): 48.00456 3.53499 3.29253 Zero-point vibrational energy 10462.2 (Joules/Mol) 2.50054 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 469.57 1017.30 1029.77 (Kelvin) Zero-point correction= 0.003985 (Hartree/Particle) Thermal correction to Energy= 0.007422 Thermal correction to Enthalpy= 0.008366 Thermal correction to Gibbs Free Energy= -0.021795 Sum of electronic and zero-point Energies= -958.379085 Sum of electronic and thermal Energies= -958.375648 Sum of electronic and thermal Enthalpies= -958.374704 Sum of electronic and thermal Free Energies= -958.404864 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.657 9.200 63.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.124 Rotational 0.889 2.981 22.491 Vibrational 2.880 3.238 1.864 Vibration 1 0.710 1.623 1.278 Q Log10(Q) Ln(Q) Total Bot 0.105893D+11 10.024865 23.083106 Total V=0 0.720727D+12 11.857771 27.303526 Vib (Bot) 0.197856D-01 -1.703652 -3.922803 Vib (Bot) 1 0.573772D+00 -0.241261 -0.555524 Vib (V=0) 0.134665D+01 0.129254 0.297618 Vib (V=0) 1 0.126106D+01 0.100736 0.231953 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291528D+08 7.464680 17.188060 Rotational 0.183585D+05 4.263837 9.817848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055729 0.000000000 0.000039406 2 17 -0.000023344 -0.000000000 -0.000026096 3 17 -0.000032385 -0.000000000 -0.000013310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055729 RMS 0.000028108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077204 RMS 0.000049416 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 0.17426 R2 0.03867 0.17426 A1 0.04396 0.04396 0.37862 ITU= 0 Eigenvalues --- 0.13559 0.19219 0.39936 Angle between quadratic step and forces= 19.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021631 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31215 -0.00003 0.00000 -0.00017 -0.00017 3.31198 R2 3.31215 -0.00003 0.00000 -0.00017 -0.00017 3.31198 A1 1.90799 0.00008 0.00000 0.00024 0.00024 1.90823 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.394563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7527 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3195 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.380901D+00 0.968155D+00 0.322942D+01 x 0.311005D+00 0.790495D+00 0.263681D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.219913D+00 0.558964D+00 0.186450D+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 0.309481D+02 0.458603D+01 0.510265D+01 aniso 0.319627D+02 0.473638D+01 0.526994D+01 xx 0.337100D+02 0.499531D+01 0.555803D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.164229D+02 0.243362D+01 0.270777D+01 zx -0.127298D+02 -0.188636D+01 -0.209885D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.427113D+02 0.632916D+01 0.704214D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00291215 17 -2.70182711 -0.00000000 1.91876356 17 2.70182711 0.00000000 1.91876356 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.380901D+00 0.968155D+00 0.322942D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.380901D+00 0.968155D+00 0.322942D+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 0.309481D+02 0.458603D+01 0.510265D+01 aniso 0.319627D+02 0.473638D+01 0.526994D+01 xx 0.517126D+02 0.766302D+01 0.852625D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.164229D+02 0.243362D+01 0.270777D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.247087D+02 0.366145D+01 0.407391D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C1Cl2\BESSELMAN\02-Jul-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\CCl2 dichlorocarbene\\0,1\C,0.0012582578,0.,0.0008897227\Cl,0.00357 89725,0.,1.7536039846\Cl,1.6545066829,0.,-0.5811603739\\Version=ES64L- G16RevC.01\State=1-A1\HF=-958.3830697\RMSD=8.255e-10\RMSF=2.811e-05\Ze roPoint=0.0039849\Thermal=0.007422\ETot=-958.3756477\HTot=-958.3747035 \GTot=-958.4048644\Dipole=0.3110046,0.,0.2199135\DipoleDeriv=1.0934899 ,0.,-0.6336273,0.,-0.1988182,0.,-0.6336273,0.,1.541532,-0.0102319,0.,- 0.0797137,0.,0.0994091,0.,0.333969,0.,-1.307279,-1.083258,0.,0.713341, 0.,0.0994091,0.,0.2996583,0.,-0.234253\Polar=33.70999,0.,16.4229022,-1 2.7297601,0.,42.7112897\Quadrupole=-0.8118637,0.8217873,-0.0099236,0., -1.1341145,0.\PG=C02V [C2(C1),SGV(Cl2)]\NImag=0\\0.18300007,0.,0.00007 968,0.00175644,0.,0.18175808,-0.03349872,0.,-0.02379393,0.03449307,0., -0.00003984,0.,0.,0.00003192,-0.01897563,0.,-0.14888035,-0.01312035,0. ,0.17427352,-0.14950135,0.,0.02203749,-0.00099435,0.,0.03209599,0.1504 9570,0.,-0.00003984,0.,0.,0.00000792,0.,0.,0.00003192,0.01721919,0.,-0 .03287772,0.03691428,0.,-0.02539317,-0.05413348,0.,0.05827089\\-0.0000 5573,0.,-0.00003941,0.00002334,0.,0.00002610,0.00003239,0.,0.00001331\ \\@ The archive entry for this job was punched. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 2 16:41:19 2021.