Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30435/Gau-12989.inp" -scrdir="/scratch/webmo-13362/30435/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12990. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Oct-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; -------------- COCl2 phosgene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.275 B2 1.76 B3 1.76 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 8 0 0.000000 0.000000 1.275000 3 17 0 1.524205 0.000000 -0.880000 4 17 0 -1.524205 0.000000 -0.880000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.275000 0.000000 3 Cl 1.760000 2.639550 0.000000 4 Cl 1.760000 2.639550 3.048409 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.410833 2 8 0 0.000000 0.000000 1.685833 3 17 0 0.000000 1.524205 -0.469167 4 17 0 0.000000 -1.524205 -0.469167 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0385525 3.1104213 2.2426535 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 185.9568665786 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.46D-02 NBF= 30 7 11 20 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 11 20 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3682891. 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1033.70024702 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60024-101.60024 -19.20578 -10.41059 -9.51702 Alpha occ. eigenvalues -- -9.51700 -7.28137 -7.28137 -7.27149 -7.27147 Alpha occ. eigenvalues -- -7.27006 -7.27005 -1.07496 -0.91186 -0.87554 Alpha occ. eigenvalues -- -0.61095 -0.51696 -0.48554 -0.46271 -0.37463 Alpha occ. eigenvalues -- -0.36476 -0.35959 -0.34832 -0.31462 Alpha virt. eigenvalues -- -0.08442 -0.06188 0.05502 0.19211 0.28606 Alpha virt. eigenvalues -- 0.35949 0.38027 0.39419 0.40649 0.41348 Alpha virt. eigenvalues -- 0.44596 0.48744 0.51140 0.55582 0.65450 Alpha virt. eigenvalues -- 0.74147 0.75533 0.81088 0.81332 0.82255 Alpha virt. eigenvalues -- 0.82406 0.86636 0.87318 0.92305 0.97702 Alpha virt. eigenvalues -- 1.02750 1.05988 1.08394 1.10464 1.46139 Alpha virt. eigenvalues -- 1.51188 1.57642 1.75361 1.82112 1.91071 Alpha virt. eigenvalues -- 2.07248 2.14441 2.42986 2.52834 2.83345 Alpha virt. eigenvalues -- 3.71707 3.90952 4.22386 4.29468 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.929989 0.449115 0.234106 0.234106 2 O 0.449115 8.019968 -0.069095 -0.069095 3 Cl 0.234106 -0.069095 16.815685 -0.069800 4 Cl 0.234106 -0.069095 -0.069800 16.815685 Mulliken charges: 1 1 C 0.152684 2 O -0.330892 3 Cl 0.089104 4 Cl 0.089104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152684 2 O -0.330892 3 Cl 0.089104 4 Cl 0.089104 Electronic spatial extent (au): = 473.1234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6337 Tot= 1.6337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7382 YY= -33.5020 ZZ= -38.7093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9117 YY= 2.1478 ZZ= -3.0595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.7542 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2154 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.9801 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9294 YYYY= -348.9317 ZZZZ= -172.7374 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.4719 XXZZ= -32.5278 YYZZ= -85.6483 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859568665786D+02 E-N=-2.824164279905D+03 KE= 1.029634984946D+03 Symmetry A1 KE= 5.145601710185D+02 Symmetry A2 KE= 4.593528592075D+01 Symmetry B1 KE= 4.929227206907D+01 Symmetry B2 KE= 4.198472559375D+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 0.000000000 0.000000000 0.125572345 2 8 0.000000000 0.000000000 -0.117959360 3 17 -0.014095861 0.000000000 -0.003806493 4 17 0.014095861 0.000000000 -0.003806493 ------------------------------------------------------------------- Cartesian Forces: Max 0.125572345 RMS 0.050090909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117959360 RMS 0.046161034 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 R3 A1 A2 R1 0.74643 R2 0.00000 0.29539 R3 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.00238 0.25000 0.25000 0.29539 0.29539 Eigenvalues --- 0.74643 RFO step: Lambda=-2.16890702D-02 EMin= 2.37798996D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06755685 RMS(Int)= 0.00163911 Iteration 2 RMS(Cart)= 0.00141245 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.11796 0.00000 -0.15357 -0.15357 2.25583 R2 3.32592 -0.01030 0.00000 -0.03250 -0.03250 3.29342 R3 3.32592 -0.01030 0.00000 -0.03250 -0.03250 3.29342 A1 2.09440 0.01147 0.00000 0.04221 0.04221 2.13661 A2 2.09440 0.01147 0.00000 0.04221 0.04221 2.13661 A3 2.09440 -0.02294 0.00000 -0.08442 -0.08442 2.00997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.117959 0.000450 NO RMS Force 0.046161 0.000300 NO Maximum Displacement 0.100172 0.001800 NO RMS Displacement 0.068169 0.001200 NO Predicted change in Energy=-1.123912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.047474 2 8 0 0.000000 0.000000 1.241209 3 17 0 1.471196 0.000000 -0.886842 4 17 0 -1.471196 0.000000 -0.886842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.193735 0.000000 3 Cl 1.742803 2.587087 0.000000 4 Cl 1.742803 2.587087 2.942392 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.462851 2 8 0 0.000000 0.000000 1.656586 3 17 0 0.000000 1.471196 -0.471465 4 17 0 0.000000 -1.471196 -0.471465 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1509742 3.3386036 2.3684832 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 190.8317226132 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.17D-02 NBF= 30 7 11 20 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 11 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/30435/Gau-12990.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) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3682891. 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) = -1033.71346210 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0036 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 0.000000000 0.000000000 0.030194455 2 8 0.000000000 0.000000000 -0.014208290 3 17 0.003771978 0.000000000 -0.007993083 4 17 -0.003771978 0.000000000 -0.007993083 ------------------------------------------------------------------- Cartesian Forces: Max 0.030194455 RMS 0.010286784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014208290 RMS 0.008236756 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= -1.32D-02 DEPred=-1.12D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7225D-01 Trust test= 1.18D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.69402 R2 0.04607 0.30789 R3 0.04607 0.01250 0.30789 A1 0.02299 -0.00113 -0.00113 0.24678 A2 0.02299 -0.00113 -0.00113 -0.00322 0.24678 A3 -0.04598 0.00226 0.00226 0.00643 0.00643 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23713 D1 0.00000 0.00238 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.22244 0.25000 0.29539 0.31135 Eigenvalues --- 0.71133 RFO step: Lambda=-1.02029083D-03 EMin= 2.37798996D-03 Quartic linear search produced a step of 0.12120. Iteration 1 RMS(Cart)= 0.02551343 RMS(Int)= 0.00041950 Iteration 2 RMS(Cart)= 0.00056454 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.76D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25583 -0.01421 -0.01861 -0.00543 -0.02404 2.23179 R2 3.29342 0.00747 -0.00394 0.03314 0.02920 3.32262 R3 3.29342 0.00747 -0.00394 0.03314 0.02920 3.32262 A1 2.13661 0.00519 0.00512 0.01623 0.02134 2.15795 A2 2.13661 0.00519 0.00512 0.01623 0.02134 2.15795 A3 2.00997 -0.01037 -0.01023 -0.03245 -0.04268 1.96729 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014208 0.000450 NO RMS Force 0.008237 0.000300 NO Maximum Displacement 0.043562 0.001800 NO RMS Displacement 0.025803 0.001200 NO Predicted change in Energy=-7.969790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.070526 2 8 0 0.000000 0.000000 1.251538 3 17 0 1.463785 0.000000 -0.903532 4 17 0 -1.463785 0.000000 -0.903532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.181012 0.000000 3 Cl 1.758254 2.605186 0.000000 4 Cl 1.758254 2.605186 2.927569 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.493123 2 8 0 0.000000 0.000000 1.674134 3 17 0 0.000000 1.463785 -0.480936 4 17 0 0.000000 -1.463785 -0.480936 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9070601 3.3724956 2.3641468 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 190.3932942189 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.14D-02 NBF= 30 7 11 20 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 11 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/30435/Gau-12990.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) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3682891. 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) = -1033.71431454 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0036 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 0.000000000 0.000000000 0.002530058 2 8 0.000000000 0.000000000 0.002463338 3 17 0.001935125 0.000000000 -0.002496698 4 17 -0.001935125 0.000000000 -0.002496698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530058 RMS 0.001643818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002994185 RMS 0.002119783 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.52D-04 DEPred=-7.97D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 8.4853D-01 2.1247D-01 Trust test= 1.07D+00 RLast= 7.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.86850 R2 0.06720 0.28018 R3 0.06720 -0.01522 0.28018 A1 0.00224 -0.01285 -0.01285 0.24642 A2 0.00224 -0.01285 -0.01285 -0.00358 0.24642 A3 -0.00447 0.02570 0.02570 0.00717 0.00717 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23567 D1 0.00000 0.00238 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.19329 0.25000 0.28556 0.29539 Eigenvalues --- 0.88311 RFO step: Lambda=-6.46862639D-05 EMin= 2.37798996D-03 Quartic linear search produced a step of 0.21528. Iteration 1 RMS(Cart)= 0.00936801 RMS(Int)= 0.00003925 Iteration 2 RMS(Cart)= 0.00005855 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23179 0.00246 -0.00518 0.00595 0.00077 2.23256 R2 3.32262 0.00299 0.00629 0.00656 0.01284 3.33546 R3 3.32262 0.00299 0.00629 0.00656 0.01284 3.33546 A1 2.15795 0.00111 0.00459 0.00165 0.00625 2.16420 A2 2.15795 0.00111 0.00459 0.00165 0.00625 2.16420 A3 1.96729 -0.00223 -0.00919 -0.00331 -0.01250 1.95479 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.012794 0.001800 NO RMS Displacement 0.009395 0.001200 NO Predicted change in Energy=-6.085235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.076889 2 8 0 0.000000 0.000000 1.258308 3 17 0 1.463304 0.000000 -0.910098 4 17 0 -1.463304 0.000000 -0.910098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.181420 0.000000 3 Cl 1.765050 2.615960 0.000000 4 Cl 1.765050 2.615960 2.926608 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.502212 2 8 0 0.000000 0.000000 1.683632 3 17 0 0.000000 1.463304 -0.484775 4 17 0 0.000000 -1.463304 -0.484775 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7999359 3.3747120 2.3555585 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.9390497478 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.14D-02 NBF= 30 7 11 20 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 11 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/30435/Gau-12990.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) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3682891. 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) = -1033.71437621 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0036 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 0.000000000 0.000000000 0.000690754 2 8 0.000000000 0.000000000 -0.000508866 3 17 0.000379694 0.000000000 -0.000090944 4 17 -0.000379694 0.000000000 -0.000090944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690754 RMS 0.000294528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508866 RMS 0.000308307 Search for a local minimum. Step number 4 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 4 DE= -6.17D-05 DEPred=-6.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1297D-02 Trust test= 1.01D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81260 R2 0.06452 0.26412 R3 0.06452 -0.03127 0.26412 A1 0.01835 -0.01098 -0.01098 0.24927 A2 0.01835 -0.01098 -0.01098 -0.00073 0.24927 A3 -0.03670 0.02197 0.02197 0.00145 0.00145 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24709 D1 0.00000 0.00238 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.18498 0.25000 0.27692 0.29539 Eigenvalues --- 0.82919 RFO step: Lambda=-1.94190179D-06 EMin= 2.37798996D-03 Quartic linear search produced a step of 0.02848. Iteration 1 RMS(Cart)= 0.00119507 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23256 -0.00051 0.00002 -0.00086 -0.00084 2.23172 R2 3.33546 0.00037 0.00037 0.00133 0.00169 3.33716 R3 3.33546 0.00037 0.00037 0.00133 0.00169 3.33716 A1 2.16420 -0.00015 0.00018 -0.00058 -0.00040 2.16379 A2 2.16420 -0.00015 0.00018 -0.00058 -0.00040 2.16379 A3 1.95479 0.00030 -0.00036 0.00116 0.00081 1.95560 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-1.016112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.076955 2 8 0 0.000000 0.000000 1.257930 3 17 0 1.464445 0.000000 -0.909943 4 17 0 -1.464445 0.000000 -0.909943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.180975 0.000000 3 Cl 1.765946 2.616156 0.000000 4 Cl 1.765946 2.616156 2.928890 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.502223 2 8 0 0.000000 0.000000 1.683199 3 17 0 0.000000 1.464445 -0.484674 4 17 0 0.000000 -1.464445 -0.484674 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8035511 3.3694546 2.3533248 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8712614946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.14D-02 NBF= 30 7 11 20 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 11 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/30435/Gau-12990.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) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3682891. 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) = -1033.71437718 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 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 0.000000000 0.000000000 -0.000156980 2 8 0.000000000 0.000000000 0.000158332 3 17 0.000008884 0.000000000 -0.000000676 4 17 -0.000008884 0.000000000 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158332 RMS 0.000064466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158332 RMS 0.000060158 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.69D-07 DEPred=-1.02D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-03 DXNew= 8.4853D-01 8.1718D-03 Trust test= 9.54D-01 RLast= 2.72D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88168 R2 0.04199 0.25787 R3 0.04199 -0.03753 0.25787 A1 0.02829 -0.00826 -0.00826 0.24784 A2 0.02829 -0.00826 -0.00826 -0.00216 0.24784 A3 -0.05657 0.01651 0.01651 0.00432 0.00432 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24137 D1 0.00000 0.00238 ITU= 1 1 1 1 0 Eigenvalues --- 0.00238 0.18738 0.25000 0.25798 0.29539 Eigenvalues --- 0.89372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.76035475D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95540 0.04460 Iteration 1 RMS(Cart)= 0.00006509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23172 0.00016 0.00004 0.00015 0.00019 2.23191 R2 3.33716 0.00001 -0.00008 0.00006 -0.00001 3.33714 R3 3.33716 0.00001 -0.00008 0.00006 -0.00001 3.33714 A1 2.16379 0.00000 0.00002 -0.00006 -0.00004 2.16375 A2 2.16379 0.00000 0.00002 -0.00006 -0.00004 2.16375 A3 1.95560 0.00001 -0.00004 0.00012 0.00009 1.95569 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.553105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.181 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7659 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7659 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.9763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9763 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.0475 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.076955 2 8 0 0.000000 0.000000 1.257930 3 17 0 1.464445 0.000000 -0.909943 4 17 0 -1.464445 0.000000 -0.909943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.180975 0.000000 3 Cl 1.765946 2.616156 0.000000 4 Cl 1.765946 2.616156 2.928890 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.502223 2 8 0 0.000000 0.000000 1.683199 3 17 0 0.000000 1.464445 -0.484674 4 17 0 0.000000 -1.464445 -0.484674 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8035511 3.3694546 2.3533248 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59025-101.59025 -19.21916 -10.40550 -9.50774 Alpha occ. eigenvalues -- -9.50773 -7.27184 -7.27183 -7.26225 -7.26224 Alpha occ. eigenvalues -- -7.26084 -7.26084 -1.13432 -0.91386 -0.86539 Alpha occ. eigenvalues -- -0.60489 -0.52533 -0.50530 -0.48669 -0.37702 Alpha occ. eigenvalues -- -0.35988 -0.35704 -0.35146 -0.32640 Alpha virt. eigenvalues -- -0.06505 -0.05275 0.06511 0.19611 0.31035 Alpha virt. eigenvalues -- 0.36421 0.39208 0.39611 0.41532 0.41692 Alpha virt. eigenvalues -- 0.45168 0.48659 0.50168 0.64234 0.65240 Alpha virt. eigenvalues -- 0.73881 0.75304 0.80922 0.81875 0.83053 Alpha virt. eigenvalues -- 0.83493 0.86251 0.86618 0.92085 0.98931 Alpha virt. eigenvalues -- 1.03307 1.05689 1.09268 1.11630 1.49787 Alpha virt. eigenvalues -- 1.52735 1.56294 1.70642 1.84643 1.93767 Alpha virt. eigenvalues -- 2.10173 2.26450 2.51718 2.62601 2.91410 Alpha virt. eigenvalues -- 3.81176 3.93728 4.24065 4.29653 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.832400 0.521868 0.241044 0.241044 2 O 0.521868 7.895536 -0.070373 -0.070373 3 Cl 0.241044 -0.070373 16.867423 -0.094600 4 Cl 0.241044 -0.070373 -0.094600 16.867423 Mulliken charges: 1 1 C 0.163644 2 O -0.276658 3 Cl 0.056507 4 Cl 0.056507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163644 2 O -0.276658 3 Cl 0.056507 4 Cl 0.056507 Electronic spatial extent (au): = 454.7874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0368 Tot= 1.0368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6208 YY= -34.5067 ZZ= -37.8471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0374 YY= 1.1515 ZZ= -2.1889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8680 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5918 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4668 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8462 YYYY= -333.9884 ZZZZ= -174.2940 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.5497 XXZZ= -32.7671 YYZZ= -81.0242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898712614946D+02 E-N=-2.832274438534D+03 KE= 1.029969827338D+03 Symmetry A1 KE= 5.147288292000D+02 Symmetry A2 KE= 4.594019840387D+01 Symmetry B1 KE= 4.932542179689D+01 Symmetry B2 KE= 4.199753779370D+02 B after Tr= 0.000000 0.000000 0.027278 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=1.1809752 B2=1.76594642 B3=1.76594642 A1=123.97625057 A2=123.97625057 D1=180. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C1Cl2O1\BESSELMAN\12-Oct-20 16\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\COCl2 phosgene\\0, 1\C,0.,0.,0.0769550842\O,0.,0.,1.2579302863\Cl,1.4644451332,0.,-0.9099 426853\Cl,-1.4644451332,0.,-0.9099426853\\Version=EM64L-G09RevD.01\Sta te=1-A1\HF=-1033.7143772\RMSD=2.958e-09\RMSF=6.447e-05\Dipole=0.,0.,-0 .4079044\Quadrupole=0.8561169,0.7712863,-1.6274032,0.,0.,0.\PG=C02V [C 2(C1O1),SGV(Cl2)]\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 20.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 10:16:09 2016. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/30435/Gau-12990.chk" -------------- COCl2 phosgene -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0769550842 O,0,0.,0.,1.2579302863 Cl,0,1.4644451332,0.,-0.9099426853 Cl,0,-1.4644451332,0.,-0.9099426853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7659 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7659 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9763 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 112.0475 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.000000 0.076955 2 8 0 0.000000 0.000000 1.257930 3 17 0 1.464445 0.000000 -0.909943 4 17 0 -1.464445 0.000000 -0.909943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.180975 0.000000 3 Cl 1.765946 2.616156 0.000000 4 Cl 1.765946 2.616156 2.928890 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 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 0.502223 2 8 0 0.000000 0.000000 1.683199 3 17 0 0.000000 1.464445 -0.484674 4 17 0 0.000000 -1.464445 -0.484674 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8035511 3.3694546 2.3533248 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8712614946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.14D-02 NBF= 30 7 11 20 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 11 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/30435/Gau-12990.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) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3682891. 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) = -1033.71437718 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3649204. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.80D-15 8.33D-09 XBig12= 4.52D+01 4.10D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.80D-15 8.33D-09 XBig12= 1.20D+01 1.03D+00. 12 vectors produced by pass 2 Test12= 8.80D-15 8.33D-09 XBig12= 1.67D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 8.80D-15 8.33D-09 XBig12= 6.30D-03 2.76D-02. 12 vectors produced by pass 4 Test12= 8.80D-15 8.33D-09 XBig12= 4.22D-05 2.08D-03. 12 vectors produced by pass 5 Test12= 8.80D-15 8.33D-09 XBig12= 1.75D-07 1.09D-04. 8 vectors produced by pass 6 Test12= 8.80D-15 8.33D-09 XBig12= 3.25D-10 5.92D-06. 2 vectors produced by pass 7 Test12= 8.80D-15 8.33D-09 XBig12= 5.11D-13 1.74D-07. InvSVY: IOpt=1 It= 1 EMax= 6.01D-16 Solved reduced A of dimension 82 with 12 vectors. Isotropic polarizability for W= 0.000000 32.71 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) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59025-101.59025 -19.21916 -10.40550 -9.50774 Alpha occ. eigenvalues -- -9.50773 -7.27184 -7.27183 -7.26225 -7.26224 Alpha occ. eigenvalues -- -7.26084 -7.26084 -1.13432 -0.91386 -0.86539 Alpha occ. eigenvalues -- -0.60489 -0.52533 -0.50530 -0.48669 -0.37702 Alpha occ. eigenvalues -- -0.35988 -0.35704 -0.35146 -0.32640 Alpha virt. eigenvalues -- -0.06505 -0.05275 0.06511 0.19611 0.31035 Alpha virt. eigenvalues -- 0.36421 0.39208 0.39611 0.41532 0.41692 Alpha virt. eigenvalues -- 0.45168 0.48659 0.50168 0.64234 0.65240 Alpha virt. eigenvalues -- 0.73881 0.75304 0.80922 0.81875 0.83053 Alpha virt. eigenvalues -- 0.83493 0.86251 0.86618 0.92085 0.98931 Alpha virt. eigenvalues -- 1.03307 1.05689 1.09268 1.11630 1.49787 Alpha virt. eigenvalues -- 1.52735 1.56294 1.70642 1.84643 1.93767 Alpha virt. eigenvalues -- 2.10173 2.26450 2.51718 2.62601 2.91410 Alpha virt. eigenvalues -- 3.81176 3.93728 4.24065 4.29653 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.832400 0.521868 0.241044 0.241044 2 O 0.521868 7.895536 -0.070373 -0.070373 3 Cl 0.241044 -0.070373 16.867423 -0.094600 4 Cl 0.241044 -0.070373 -0.094600 16.867423 Mulliken charges: 1 1 C 0.163644 2 O -0.276658 3 Cl 0.056507 4 Cl 0.056507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163644 2 O -0.276658 3 Cl 0.056507 4 Cl 0.056507 APT charges: 1 1 C 1.469307 2 O -0.687573 3 Cl -0.390867 4 Cl -0.390867 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.469307 2 O -0.687573 3 Cl -0.390867 4 Cl -0.390867 Electronic spatial extent (au): = 454.7874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0368 Tot= 1.0368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6208 YY= -34.5067 ZZ= -37.8471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0374 YY= 1.1515 ZZ= -2.1889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8680 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5918 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4668 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8462 YYYY= -333.9884 ZZZZ= -174.2940 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.5497 XXZZ= -32.7671 YYZZ= -81.0242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898712614946D+02 E-N=-2.832274437567D+03 KE= 1.029969826895D+03 Symmetry A1 KE= 5.147288290226D+02 Symmetry A2 KE= 4.594019835628D+01 Symmetry B1 KE= 4.932542173763D+01 Symmetry B2 KE= 4.199753777788D+02 Exact polarizability: 16.720 0.000 46.514 0.000 0.000 34.898 Approx polarizability: 23.941 0.000 70.729 0.000 0.000 64.051 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4414 -5.1334 -0.0055 -0.0030 0.0027 9.0253 Low frequencies --- 301.8998 435.5869 559.5557 Diagonal vibrational polarizability: 0.6727437 20.8103049 4.1270234 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 -- 301.8998 435.5869 559.5557 Red. masses -- 27.7746 20.9714 19.3940 Frc consts -- 1.4915 2.3444 3.5777 IR Inten -- 0.0179 2.5320 18.6784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.41 0.00 0.07 0.00 0.00 0.00 0.60 2 8 0.00 0.00 -0.42 0.00 0.86 0.00 0.00 0.00 0.62 3 17 0.00 0.55 0.17 0.00 -0.21 0.30 0.00 0.26 -0.24 4 17 0.00 -0.55 0.17 0.00 -0.21 -0.30 0.00 -0.26 -0.24 4 5 6 B1 B2 A1 Frequencies -- 580.8227 828.8546 1903.6112 Red. masses -- 12.7648 12.8404 13.3983 Frc consts -- 2.5372 5.1974 28.6060 IR Inten -- 8.4334 522.0861 338.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.94 0.00 0.00 0.00 0.96 0.00 0.00 0.00 0.81 2 8 -0.32 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 -0.59 3 17 -0.09 0.00 0.00 0.00 -0.11 0.03 0.00 0.00 0.00 4 17 -0.09 0.00 0.00 0.00 -0.11 -0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 97.93262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 231.27179 535.61820 766.88999 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.37451 0.16171 0.11294 Rotational constants (GHZ): 7.80355 3.36945 2.35332 Zero-point vibrational energy 27575.9 (Joules/Mol) 6.59080 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 434.37 626.71 805.07 835.67 1192.54 (Kelvin) 2738.87 Zero-point correction= 0.010503 (Hartree/Particle) Thermal correction to Energy= 0.014456 Thermal correction to Enthalpy= 0.015400 Thermal correction to Gibbs Free Energy= -0.016803 Sum of electronic and zero-point Energies= -1033.703874 Sum of electronic and thermal Energies= -1033.699922 Sum of electronic and thermal Enthalpies= -1033.698977 Sum of electronic and thermal Free Energies= -1033.731180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.071 11.838 67.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.656 Rotational 0.889 2.981 24.677 Vibrational 7.294 5.876 3.443 Vibration 1 0.694 1.670 1.406 Vibration 2 0.796 1.393 0.841 Vibration 3 0.915 1.119 0.525 Vibration 4 0.938 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.535398D+08 7.728677 17.795936 Total V=0 0.362878D+13 12.559760 28.919916 Vib (Bot) 0.254776D-04 -4.593841 -10.577711 Vib (Bot) 1 0.629258D+00 -0.201171 -0.463213 Vib (Bot) 2 0.398260D+00 -0.399833 -0.920651 Vib (Bot) 3 0.277881D+00 -0.556142 -1.280564 Vib (Bot) 4 0.262140D+00 -0.581467 -1.338878 Vib (V=0) 0.172680D+01 0.237242 0.546270 Vib (V=0) 1 0.130372D+01 0.115184 0.265222 Vib (V=0) 2 0.113923D+01 0.056610 0.130350 Vib (V=0) 3 0.107203D+01 0.030207 0.069553 Vib (V=0) 4 0.106455D+01 0.027166 0.062553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380931D+08 7.580846 17.455544 Rotational 0.551661D+05 4.741672 10.918103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000156983 2 8 0.000000000 0.000000000 0.000158333 3 17 0.000008884 0.000000000 -0.000000675 4 17 -0.000008884 0.000000000 -0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158333 RMS 0.000064467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158333 RMS 0.000060159 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.98191 R2 0.05908 0.19172 R3 0.05908 0.03368 0.19172 A1 0.01788 0.01938 -0.03975 0.15377 A2 0.01788 -0.03975 0.01938 -0.07324 0.15377 A3 -0.03577 0.02037 0.02037 -0.08052 -0.08052 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16105 D1 0.00000 0.09020 ITU= 0 Eigenvalues --- 0.09020 0.12407 0.18645 0.26098 0.26930 Eigenvalues --- 0.99313 Angle between quadratic step and forces= 25.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23172 0.00016 0.00000 0.00017 0.00017 2.23189 R2 3.33716 0.00001 0.00000 -0.00002 -0.00002 3.33714 R3 3.33716 0.00001 0.00000 -0.00002 -0.00002 3.33714 A1 2.16379 0.00000 0.00000 -0.00003 -0.00003 2.16376 A2 2.16379 0.00000 0.00000 -0.00003 -0.00003 2.16376 A3 1.95560 0.00001 0.00000 0.00007 0.00007 1.95567 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.359890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.181 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7659 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7659 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.9763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9763 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.0475 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C1Cl2O1\BESSELMAN\12-Oct-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\COCl2 phosgene\\0,1\C,0.,0.,0.0769550842\O,0.,0.,1.2579302863\Cl ,1.4644451332,0.,-0.9099426853\Cl,-1.4644451332,0.,-0.9099426853\\Vers ion=EM64L-G09RevD.01\State=1-A1\HF=-1033.7143772\RMSD=6.338e-10\RMSF=6 .447e-05\ZeroPoint=0.0105031\Thermal=0.0144556\Dipole=0.,0.,-0.4079045 \DipoleDeriv=2.3540814,0.,0.,0.,0.2728579,0.,0.,0.,1.7809812,-0.620921 6,0.,0.,0.,-0.2238236,0.,0.,0.,-1.2179741,-0.8665799,0.,0.2998521,0.,- 0.0245171,0.,0.4073479,0.,-0.2815036,-0.8665799,0.,-0.2998521,0.,-0.02 45171,0.,-0.4073479,0.,-0.2815036\Polar=46.5142538,0.,16.7198741,0.,0. ,34.8979193\PG=C02V [C2(C1O1),SGV(Cl2)]\NImag=0\\0.26853114,0.,0.12698 474,0.,0.,0.99285357,-0.08134170,0.,0.,0.09118055,0.,-0.05782329,0.,0. ,0.02630132,0.,0.,-0.88921009,0.,0.,0.98190714,-0.09359472,0.,0.027419 34,-0.00491943,0.,0.04000627,0.14540575,0.,-0.03458072,0.,0.,0.0157609 9,0.,0.,0.00939243,0.03050416,0.,-0.05182174,0.03999848,0.,-0.04634852 ,-0.06896413,0.,0.08906272,-0.09359472,0.,-0.02741934,-0.00491943,0.,- 0.04000627,-0.04689160,0.,-0.00153851,0.14540575,0.,-0.03458072,0.,0., 0.01576099,0.,0.,0.00942730,0.,0.,0.00939243,-0.03050416,0.,-0.0518217 4,-0.03999848,0.,-0.04634852,0.00153851,0.,0.00910754,0.06896413,0.,0. 08906272\\0.,0.,0.00015698,0.,0.,-0.00015833,-0.00000888,0.,0.00000068 ,0.00000888,0.,0.00000068\\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 39.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 10:16:13 2016.