Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385460/Gau-82526.inp" -scrdir="/scratch/webmo-1704971/385460/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82527. 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 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C2H2Cl2 trans-1,2-dichloroethylene ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.76 B3 1.09 B4 1.09 B5 1.76 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.76 estimate D2E/DX2 ! ! R4 R(2,3) 1.76 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.309000 3 17 0 1.524205 0.000000 2.189000 4 1 0 -0.943968 0.000000 1.854000 5 1 0 0.943968 0.000000 -0.545000 6 17 0 -1.524205 0.000000 -0.880000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 Cl 2.667381 1.760000 0.000000 4 H 2.080479 1.090000 2.490803 0.000000 5 H 1.090000 2.080479 2.794894 3.052786 0.000000 6 Cl 1.760000 2.667381 4.325686 2.794894 2.490803 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.373997 0.537119 -0.000000 2 6 0 0.373997 -0.537119 0.000000 3 17 0 -0.373997 -2.130262 0.000000 4 1 0 1.460095 -0.444970 0.000000 5 1 0 -1.460095 0.444970 0.000000 6 17 0 0.373997 2.130262 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.4712222 1.5199073 1.4771203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4277262403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 5.86D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (AG) (BG) (BG) (BU) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.862925146 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.57519-101.57519 -10.25181 -10.25078 -9.48854 Alpha occ. eigenvalues -- -9.48854 -7.25340 -7.25340 -7.24337 -7.24337 Alpha occ. eigenvalues -- -7.24310 -7.24310 -0.90712 -0.86903 -0.75136 Alpha occ. eigenvalues -- -0.60060 -0.50348 -0.48227 -0.41802 -0.40301 Alpha occ. eigenvalues -- -0.35725 -0.33611 -0.33420 -0.27048 Alpha virt. eigenvalues -- -0.03479 -0.02528 0.00473 0.01704 0.02361 Alpha virt. eigenvalues -- 0.03839 0.05433 0.07743 0.08077 0.08765 Alpha virt. eigenvalues -- 0.09343 0.09914 0.10099 0.11140 0.12227 Alpha virt. eigenvalues -- 0.14957 0.15347 0.17161 0.18974 0.23119 Alpha virt. eigenvalues -- 0.23355 0.28030 0.35919 0.35999 0.38687 Alpha virt. eigenvalues -- 0.40690 0.41594 0.42265 0.42952 0.43306 Alpha virt. eigenvalues -- 0.44197 0.44765 0.45434 0.45759 0.46505 Alpha virt. eigenvalues -- 0.51468 0.51623 0.55438 0.56506 0.57231 Alpha virt. eigenvalues -- 0.61577 0.67348 0.71827 0.71850 0.73357 Alpha virt. eigenvalues -- 0.74270 0.74555 0.83950 0.85421 0.85964 Alpha virt. eigenvalues -- 0.88460 1.03836 1.08762 1.15922 1.17039 Alpha virt. eigenvalues -- 1.17974 1.25413 1.38317 1.41515 1.43839 Alpha virt. eigenvalues -- 1.66765 1.88786 2.00889 2.04306 2.19027 Alpha virt. eigenvalues -- 2.22885 2.27885 2.28761 2.30109 2.33722 Alpha virt. eigenvalues -- 2.35708 2.35934 2.38231 2.40324 2.41934 Alpha virt. eigenvalues -- 2.46204 2.47659 2.50155 2.53924 2.62303 Alpha virt. eigenvalues -- 2.62713 2.67581 2.69740 2.80963 2.83133 Alpha virt. eigenvalues -- 2.87161 3.02439 3.02842 3.22410 3.24165 Alpha virt. eigenvalues -- 3.26243 3.39777 3.42365 3.46610 3.59965 Alpha virt. eigenvalues -- 3.63480 3.66170 3.79745 3.98950 4.70683 Alpha virt. eigenvalues -- 9.75306 9.78951 23.54430 24.06720 25.77786 Alpha virt. eigenvalues -- 25.86330 25.94341 25.98556 27.03823 27.04138 Alpha virt. eigenvalues -- 215.74807 215.77891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004950 0.556648 -0.051224 -0.075203 0.412393 0.341923 2 C 0.556648 5.004950 0.341923 0.412393 -0.075203 -0.051224 3 Cl -0.051224 0.341923 16.688365 -0.033497 0.001689 0.007309 4 H -0.075203 0.412393 -0.033497 0.544268 0.006297 0.001689 5 H 0.412393 -0.075203 0.001689 0.006297 0.544268 -0.033497 6 Cl 0.341923 -0.051224 0.007309 0.001689 -0.033497 16.688365 Mulliken charges: 1 1 C -0.189487 2 C -0.189487 3 Cl 0.045434 4 H 0.144052 5 H 0.144052 6 Cl 0.045434 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045434 2 C -0.045434 3 Cl 0.045434 6 Cl 0.045434 Electronic spatial extent (au): = 687.4748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7276 YY= -39.9120 ZZ= -39.0240 XY= -0.4890 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1603 YY= -2.0241 ZZ= -1.1361 XY= -0.4890 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.4490 YYYY= -724.4793 ZZZZ= -45.8985 XXXY= -53.7279 XXXZ= 0.0000 YYYX= -31.5297 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -137.3552 XXZZ= -23.1184 YYZZ= -137.3687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.7184 N-N= 1.744277262403D+02 E-N=-2.716142619629D+03 KE= 9.952951942629D+02 Symmetry AG KE= 4.527107125413D+02 Symmetry BG KE= 4.559792050004D+01 Symmetry AU KE= 4.823853651275D+01 Symmetry BU KE= 4.487480247088D+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 0.004802217 -0.000000000 -0.012356914 2 6 -0.004802217 0.000000000 0.012356914 3 17 -0.010824660 -0.000000000 -0.000256781 4 1 0.010815222 0.000000000 0.006764035 5 1 -0.010815222 -0.000000000 -0.006764035 6 17 0.010824660 0.000000000 0.000256781 ------------------------------------------------------------------- Cartesian Forces: Max 0.012356914 RMS 0.007115827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018863839 RMS 0.008904030 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.29539 R5 0.00000 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-4.80726553D-03 EMin= 3.29251135D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05762050 RMS(Int)= 0.00135233 Iteration 2 RMS(Cart)= 0.00134995 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.44D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.01886 0.00000 0.02892 0.02892 2.50257 R2 2.05980 -0.00598 0.00000 -0.01696 -0.01696 2.04284 R3 3.32592 -0.00950 0.00000 -0.03165 -0.03165 3.29426 R4 3.32592 -0.00950 0.00000 -0.03165 -0.03165 3.29426 R5 2.05980 -0.00598 0.00000 -0.01696 -0.01696 2.04284 A1 2.09440 0.00972 0.00000 0.06202 0.06202 2.15642 A2 2.09440 0.00377 0.00000 0.01677 0.01677 2.11116 A3 2.09440 -0.01349 0.00000 -0.07879 -0.07879 2.01561 A4 2.09440 0.00377 0.00000 0.01677 0.01677 2.11116 A5 2.09440 0.00972 0.00000 0.06202 0.06202 2.15642 A6 2.09440 -0.01349 0.00000 -0.07879 -0.07879 2.01561 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018864 0.000450 NO RMS Force 0.008904 0.000300 NO Maximum Displacement 0.107669 0.001800 NO RMS Displacement 0.057316 0.001200 NO Predicted change in Energy=-2.461527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002328 -0.000000 -0.007647 2 6 0 -0.002328 0.000000 1.316647 3 17 0 1.489382 0.000000 2.218712 4 1 0 -0.905318 0.000000 1.910976 5 1 0 0.905318 -0.000000 -0.601976 6 17 0 -1.489382 -0.000000 -0.909712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324302 0.000000 3 Cl 2.677313 1.743249 0.000000 4 H 2.122484 1.081027 2.414392 0.000000 5 H 1.081027 2.122484 2.880523 3.097311 0.000000 6 Cl 1.743249 2.677313 4.319730 2.880523 2.414392 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.369711 0.549325 -0.000000 2 6 0 0.369711 -0.549325 -0.000000 3 17 0 -0.369711 -2.127988 0.000000 4 1 0 1.450713 -0.542002 0.000000 5 1 0 -1.450713 0.542002 -0.000000 6 17 0 0.369711 2.127988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.6789565 1.5221164 1.4793712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.7702490500 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 6.03D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385460/Gau-82527.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000274 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.865664899 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275603 0.000000000 0.004597053 2 6 0.000275603 -0.000000000 -0.004597053 3 17 -0.001438609 -0.000000000 0.000786763 4 1 0.001754794 0.000000000 0.001152438 5 1 -0.001754794 -0.000000000 -0.001152438 6 17 0.001438609 0.000000000 -0.000786763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597053 RMS 0.001773411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002868809 RMS 0.001528440 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.74D-03 DEPred=-2.46D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6559D-01 Trust test= 1.11D+00 RLast= 1.55D-01 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68421 R2 -0.00311 0.34708 R3 -0.00760 -0.00101 0.29487 R4 -0.00760 -0.00101 -0.00052 0.29487 R5 -0.00311 -0.00104 -0.00101 -0.00101 0.34708 A1 0.00516 0.00177 0.00173 0.00173 0.00177 A2 -0.00653 0.00283 0.00424 0.00424 0.00283 A3 -0.00465 -0.00271 -0.00296 -0.00296 -0.00271 A4 -0.00653 0.00283 0.00424 0.00424 0.00283 A5 0.00516 0.00177 0.00173 0.00173 0.00177 A6 -0.00465 -0.00271 -0.00296 -0.00296 -0.00271 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15700 A2 -0.00477 0.24719 A3 0.00458 0.00623 0.15324 A4 -0.00477 -0.00281 0.00623 0.24719 A5 -0.00300 -0.00477 0.00458 -0.00477 0.15700 A6 0.00458 0.00623 -0.00676 0.00623 0.00458 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.15324 D1 -0.00000 0.03293 D2 0.00000 -0.00000 0.03293 D3 -0.00000 0.00000 -0.00000 0.03293 D4 0.00000 -0.00000 0.00000 -0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.13735 0.16000 Eigenvalues --- 0.21618 0.22000 0.29494 0.29539 0.34642 Eigenvalues --- 0.34813 0.68488 RFO step: Lambda=-9.23034186D-05 EMin= 3.29251135D-02 Quartic linear search produced a step of 0.15291. Iteration 1 RMS(Cart)= 0.01227867 RMS(Int)= 0.00006795 Iteration 2 RMS(Cart)= 0.00006978 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50257 -0.00266 0.00442 -0.00868 -0.00425 2.49831 R2 2.04284 -0.00083 -0.00259 -0.00042 -0.00301 2.03984 R3 3.29426 -0.00082 -0.00484 0.00117 -0.00367 3.29060 R4 3.29426 -0.00082 -0.00484 0.00117 -0.00367 3.29060 R5 2.04284 -0.00083 -0.00259 -0.00042 -0.00301 2.03984 A1 2.15642 0.00107 0.00948 0.00063 0.01012 2.16653 A2 2.11116 0.00180 0.00256 0.00708 0.00964 2.12080 A3 2.01561 -0.00287 -0.01205 -0.00771 -0.01976 1.99585 A4 2.11116 0.00180 0.00256 0.00708 0.00964 2.12080 A5 2.15642 0.00107 0.00948 0.00063 0.01012 2.16653 A6 2.01561 -0.00287 -0.01205 -0.00771 -0.01976 1.99585 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.019926 0.001800 NO RMS Displacement 0.012274 0.001200 NO Predicted change in Energy=-9.734778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000673 -0.000000 -0.006525 2 6 0 -0.000673 0.000000 1.315525 3 17 0 1.482901 0.000000 2.227207 4 1 0 -0.894774 -0.000000 1.920307 5 1 0 0.894774 0.000000 -0.611307 6 17 0 -1.482901 -0.000000 -0.918207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322051 0.000000 3 Cl 2.680776 1.741308 0.000000 4 H 2.124737 1.079434 2.397400 0.000000 5 H 1.079434 2.124737 2.898802 3.100250 0.000000 6 Cl 1.741308 2.680776 4.323149 2.898802 2.397400 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.366048 0.550421 0.000000 2 6 0 0.366048 -0.550421 0.000000 3 17 0 -0.366048 -2.130355 -0.000000 4 1 0 1.445440 -0.559992 -0.000000 5 1 0 -1.445440 0.559992 -0.000000 6 17 0 0.366048 2.130355 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3025069 1.5193604 1.4772521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.8024474958 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 5.94D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385460/Gau-82527.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000616 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.865767472 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009181 0.000000000 0.001582653 2 6 0.000009181 -0.000000000 -0.001582653 3 17 0.000291497 0.000000000 0.000332224 4 1 -0.000140390 -0.000000000 0.000229021 5 1 0.000140390 0.000000000 -0.000229021 6 17 -0.000291497 -0.000000000 -0.000332224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582653 RMS 0.000555015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021728 RMS 0.000336973 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-04 DEPred=-9.73D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 7.8302D-01 1.0542D-01 Trust test= 1.05D+00 RLast= 3.51D-02 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.67048 R2 -0.00686 0.35022 R3 -0.01108 0.00348 0.30110 R4 -0.01108 0.00348 0.00570 0.30110 R5 -0.00686 0.00209 0.00348 0.00348 0.35022 A1 0.01296 0.00062 -0.00059 -0.00059 0.00062 A2 0.00480 0.00233 0.00240 0.00240 0.00233 A3 -0.01864 0.00196 0.00459 0.00459 0.00196 A4 0.00480 0.00233 0.00240 0.00240 0.00233 A5 0.01296 0.00062 -0.00059 -0.00059 0.00062 A6 -0.01864 0.00196 0.00459 0.00459 0.00196 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.15495 A2 -0.00854 0.24081 A3 0.00600 0.01058 0.15616 A4 -0.00854 -0.00919 0.01058 0.24081 A5 -0.00505 -0.00854 0.00600 -0.00854 0.15495 A6 0.00600 0.01058 -0.00384 0.01058 0.00600 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15616 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 -0.00000 0.03293 D4 -0.00000 -0.00000 -0.00000 0.00000 0.03293 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.13067 0.16000 Eigenvalues --- 0.21220 0.22000 0.29539 0.30544 0.34813 Eigenvalues --- 0.35296 0.67350 RFO step: Lambda=-3.50028242D-06 EMin= 3.29251135D-02 Quartic linear search produced a step of 0.06975. Iteration 1 RMS(Cart)= 0.00105092 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49831 -0.00102 -0.00030 -0.00131 -0.00161 2.49671 R2 2.03984 0.00024 -0.00021 0.00085 0.00064 2.04047 R3 3.29060 0.00042 -0.00026 0.00160 0.00134 3.29194 R4 3.29060 0.00042 -0.00026 0.00160 0.00134 3.29194 R5 2.03984 0.00024 -0.00021 0.00085 0.00064 2.04047 A1 2.16653 0.00001 0.00071 -0.00009 0.00061 2.16714 A2 2.12080 0.00021 0.00067 0.00051 0.00119 2.12199 A3 1.99585 -0.00022 -0.00138 -0.00042 -0.00180 1.99405 A4 2.12080 0.00021 0.00067 0.00051 0.00119 2.12199 A5 2.16653 0.00001 0.00071 -0.00009 0.00061 2.16714 A6 1.99585 -0.00022 -0.00138 -0.00042 -0.00180 1.99405 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-2.194705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000418 -0.000000 -0.006100 2 6 0 -0.000418 0.000000 1.315100 3 17 0 1.483029 0.000000 2.228345 4 1 0 -0.894196 -0.000000 1.920962 5 1 0 0.894196 0.000000 -0.611962 6 17 0 -1.483029 -0.000000 -0.919345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321201 0.000000 3 Cl 2.681582 1.742019 0.000000 4 H 2.124595 1.079772 2.397015 0.000000 5 H 1.079772 2.124595 2.900702 3.100653 0.000000 6 Cl 1.742019 2.681582 4.324980 2.900702 2.397015 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.365585 0.550218 0.000000 2 6 0 0.365585 -0.550218 0.000000 3 17 0 -0.365585 -2.131364 -0.000000 4 1 0 1.445305 -0.560899 -0.000000 5 1 0 -1.445305 0.560899 -0.000000 6 17 0 0.365585 2.131364 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3808156 1.5180888 1.4761099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.7548235403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 5.92D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385460/Gau-82527.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000122 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.865770027 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167336 0.000000000 0.000306135 2 6 -0.000167336 -0.000000000 -0.000306135 3 17 0.000122710 0.000000000 0.000067935 4 1 -0.000001853 0.000000000 0.000020775 5 1 0.000001853 -0.000000000 -0.000020775 6 17 -0.000122710 -0.000000000 -0.000067935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306135 RMS 0.000125533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217558 RMS 0.000077591 Search for a local minimum. Step number 4 out of a maximum of 25 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 DE= -2.56D-06 DEPred=-2.19D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-03 DXNew= 7.8302D-01 1.2385D-02 Trust test= 1.16D+00 RLast= 4.13D-03 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60909 R2 0.00061 0.35085 R3 0.02635 -0.00200 0.28359 R4 0.02635 -0.00200 -0.01180 0.28359 R5 0.00061 0.00272 -0.00200 -0.00200 0.35085 A1 0.02514 -0.00124 -0.00418 -0.00418 -0.00124 A2 0.00792 0.00419 -0.00249 -0.00249 0.00419 A3 -0.01480 -0.00095 0.00748 0.00748 -0.00095 A4 0.00792 0.00419 -0.00249 -0.00249 0.00419 A5 0.02514 -0.00124 -0.00418 -0.00418 -0.00124 A6 -0.01480 -0.00095 0.00748 0.00748 -0.00095 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15524 A2 -0.01098 0.24446 A3 0.00942 0.00566 0.15848 A4 -0.01098 -0.00554 0.00566 0.24446 A5 -0.00476 -0.01098 0.00942 -0.01098 0.15524 A6 0.00942 0.00566 -0.00152 0.00566 0.00942 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.15848 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 -0.00000 -0.00000 -0.00000 0.03293 D4 -0.00000 -0.00000 -0.00000 0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.12539 0.16000 Eigenvalues --- 0.22000 0.22634 0.27096 0.29539 0.34813 Eigenvalues --- 0.35439 0.61616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.80110697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18350 -0.18350 Iteration 1 RMS(Cart)= 0.00015721 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.64D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49671 -0.00022 -0.00029 -0.00014 -0.00044 2.49627 R2 2.04047 0.00001 0.00012 -0.00007 0.00005 2.04052 R3 3.29194 0.00014 0.00025 0.00033 0.00058 3.29252 R4 3.29194 0.00014 0.00025 0.00033 0.00058 3.29252 R5 2.04047 0.00001 0.00012 -0.00007 0.00005 2.04052 A1 2.16714 0.00003 0.00011 0.00016 0.00027 2.16742 A2 2.12199 -0.00003 0.00022 -0.00030 -0.00008 2.12191 A3 1.99405 -0.00000 -0.00033 0.00014 -0.00019 1.99386 A4 2.12199 -0.00003 0.00022 -0.00030 -0.00008 2.12191 A5 2.16714 0.00003 0.00011 0.00016 0.00027 2.16742 A6 1.99405 -0.00000 -0.00033 0.00014 -0.00019 1.99386 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.400555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3212 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.742 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.742 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.1682 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5812 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.2505 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5812 -DE/DX = 0.0 ! ! A5 A(1,2,4) 124.1682 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.2505 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000418 -0.000000 -0.006100 2 6 0 -0.000418 0.000000 1.315100 3 17 0 1.483029 0.000000 2.228345 4 1 0 -0.894196 -0.000000 1.920962 5 1 0 0.894196 0.000000 -0.611962 6 17 0 -1.483029 -0.000000 -0.919345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321201 0.000000 3 Cl 2.681582 1.742019 0.000000 4 H 2.124595 1.079772 2.397015 0.000000 5 H 1.079772 2.124595 2.900702 3.100653 0.000000 6 Cl 1.742019 2.681582 4.324980 2.900702 2.397015 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.365585 0.550218 -0.000000 2 6 0 0.365585 -0.550218 -0.000000 3 17 0 -0.365585 -2.131364 -0.000000 4 1 0 1.445305 -0.560899 0.000000 5 1 0 -1.445305 0.560899 0.000000 6 17 0 0.365585 2.131364 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3808156 1.5180888 1.4761099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.57352-101.57352 -10.25249 -10.25155 -9.48732 Alpha occ. eigenvalues -- -9.48731 -7.25203 -7.25203 -7.24223 -7.24223 Alpha occ. eigenvalues -- -7.24183 -7.24183 -0.90883 -0.87291 -0.74694 Alpha occ. eigenvalues -- -0.60535 -0.50011 -0.49418 -0.41780 -0.40374 Alpha occ. eigenvalues -- -0.35847 -0.33529 -0.33188 -0.26740 Alpha virt. eigenvalues -- -0.03692 -0.01996 0.00537 0.02235 0.02297 Alpha virt. eigenvalues -- 0.03992 0.05434 0.07703 0.08124 0.08749 Alpha virt. eigenvalues -- 0.09925 0.10022 0.10039 0.11189 0.12256 Alpha virt. eigenvalues -- 0.14873 0.15334 0.17023 0.19123 0.22952 Alpha virt. eigenvalues -- 0.23442 0.27945 0.35792 0.36395 0.39069 Alpha virt. eigenvalues -- 0.40665 0.41844 0.42654 0.42717 0.43175 Alpha virt. eigenvalues -- 0.44190 0.44933 0.45545 0.45947 0.46686 Alpha virt. eigenvalues -- 0.50593 0.51324 0.55490 0.56509 0.57282 Alpha virt. eigenvalues -- 0.61721 0.66766 0.72278 0.72428 0.72726 Alpha virt. eigenvalues -- 0.75501 0.75611 0.83983 0.84150 0.85575 Alpha virt. eigenvalues -- 0.89354 1.05486 1.10897 1.15356 1.16438 Alpha virt. eigenvalues -- 1.17743 1.24432 1.38093 1.40556 1.47285 Alpha virt. eigenvalues -- 1.68132 1.89378 2.01812 2.02822 2.21117 Alpha virt. eigenvalues -- 2.23021 2.27536 2.30728 2.33066 2.33898 Alpha virt. eigenvalues -- 2.36088 2.36639 2.38049 2.40402 2.42140 Alpha virt. eigenvalues -- 2.46629 2.47572 2.51474 2.54556 2.58523 Alpha virt. eigenvalues -- 2.61320 2.68179 2.73324 2.82368 2.82577 Alpha virt. eigenvalues -- 2.89951 3.03981 3.04310 3.22442 3.22931 Alpha virt. eigenvalues -- 3.25094 3.39116 3.40444 3.46472 3.57315 Alpha virt. eigenvalues -- 3.61781 3.61972 3.82723 4.03154 4.68559 Alpha virt. eigenvalues -- 9.77231 9.78578 23.56427 24.03343 25.78193 Alpha virt. eigenvalues -- 25.86445 25.96007 25.99101 27.04908 27.07617 Alpha virt. eigenvalues -- 215.77072 215.77756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064821 0.495940 -0.051939 -0.075145 0.421373 0.349201 2 C 0.495940 5.064821 0.349201 0.421373 -0.075145 -0.051939 3 Cl -0.051939 0.349201 16.674330 -0.041839 0.002642 0.005247 4 H -0.075145 0.421373 -0.041839 0.545601 0.005476 0.002642 5 H 0.421373 -0.075145 0.002642 0.005476 0.545601 -0.041839 6 Cl 0.349201 -0.051939 0.005247 0.002642 -0.041839 16.674330 Mulliken charges: 1 1 C -0.204251 2 C -0.204251 3 Cl 0.062358 4 H 0.141893 5 H 0.141893 6 Cl 0.062358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062358 2 C -0.062358 3 Cl 0.062358 6 Cl 0.062358 Electronic spatial extent (au): = 688.0621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7725 YY= -39.7751 ZZ= -38.9854 XY= -0.9232 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0718 YY= -1.9307 ZZ= -1.1411 XY= -0.9232 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.8713 YYYY= -726.7029 ZZZZ= -45.8561 XXXY= -53.2047 XXXZ= -0.0000 YYYX= -30.9680 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -137.4234 XXZZ= -22.7743 YYZZ= -137.6276 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -17.0683 N-N= 1.747548235403D+02 E-N=-2.716844683898D+03 KE= 9.953401491714D+02 Symmetry AG KE= 4.527325705208D+02 Symmetry BG KE= 4.557779909782D+01 Symmetry AU KE= 4.823509839504D+01 Symmetry BU KE= 4.487946811578D+02 B after Tr= -0.028882 0.000000 0.000337 Rot= 0.999932 -0.000000 -0.011677 0.000000 Ang= -1.34 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Cl,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=1.32120066 B2=1.74201905 B3=1.07977233 B4=1.07977233 B5=1.74201905 A1=121.58121146 A2=124.1682432 A3=124.1682432 A4=121.58121146 D1=180. D2=0. D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H2Cl2\ESSELMAN\07-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2Cl2 trans-1,2-dichloroet hylene\\0,1\C,0.0004177489,0.,-0.0061001998\C,-0.0004177489,0.,1.31510 01998\Cl,1.4830288214,0.,2.2283453161\H,-0.8941960349,0.,1.9209621128\ H,0.8941960349,0.,-0.6119621128\Cl,-1.4830288214,0.,-0.9193453161\\Ver sion=ES64L-G16RevC.01\State=1-AG\HF=-997.86577\RMSD=4.872e-09\RMSF=1.2 55e-04\Dipole=0.,0.,0.\Quadrupole=0.5144762,-0.8483545,0.3338783,0.,-1 .9802062,0.\PG=C02H [SGH(C2H2Cl2)]\\@ The archive entry for this job was punched. SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 2 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:10:38 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385460/Gau-82527.chk" ---------------------------------- C2H2Cl2 trans-1,2-dichloroethylene ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0004177489,0.,-0.0061001998 C,0,-0.0004177489,0.,1.3151001998 Cl,0,1.4830288214,0.,2.2283453161 H,0,-0.8941960349,0.,1.9209621128 H,0,0.8941960349,0.,-0.6119621128 Cl,0,-1.4830288214,0.,-0.9193453161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3212 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.742 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.1682 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.5812 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.2505 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5812 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 124.1682 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 114.2505 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000418 -0.000000 -0.006100 2 6 0 -0.000418 0.000000 1.315100 3 17 0 1.483029 0.000000 2.228345 4 1 0 -0.894196 -0.000000 1.920962 5 1 0 0.894196 0.000000 -0.611962 6 17 0 -1.483029 -0.000000 -0.919345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321201 0.000000 3 Cl 2.681582 1.742019 0.000000 4 H 2.124595 1.079772 2.397015 0.000000 5 H 1.079772 2.124595 2.900702 3.100653 0.000000 6 Cl 1.742019 2.681582 4.324980 2.900702 2.397015 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.365585 0.550218 0.000000 2 6 0 0.365585 -0.550218 0.000000 3 17 0 -0.365585 -2.131364 -0.000000 4 1 0 1.445305 -0.560899 0.000000 5 1 0 -1.445305 0.560899 -0.000000 6 17 0 0.365585 2.131364 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3808156 1.5180888 1.4761099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.7548235403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 5.92D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385460/Gau-82527.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 (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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) = -997.865770027 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 136 NOA= 24 NOB= 24 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.52576434D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=58925513. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.24D-14 8.33D-09 XBig12= 8.70D+01 6.69D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.24D-14 8.33D-09 XBig12= 1.46D+01 1.12D+00. 12 vectors produced by pass 2 Test12= 2.24D-14 8.33D-09 XBig12= 1.24D+00 2.38D-01. 12 vectors produced by pass 3 Test12= 2.24D-14 8.33D-09 XBig12= 4.38D-02 4.10D-02. 12 vectors produced by pass 4 Test12= 2.24D-14 8.33D-09 XBig12= 1.77D-04 2.84D-03. 12 vectors produced by pass 5 Test12= 2.24D-14 8.33D-09 XBig12= 7.90D-07 1.51D-04. 10 vectors produced by pass 6 Test12= 2.24D-14 8.33D-09 XBig12= 2.99D-09 9.66D-06. 3 vectors produced by pass 7 Test12= 2.24D-14 8.33D-09 XBig12= 5.41D-12 4.78D-07. 2 vectors produced by pass 8 Test12= 2.24D-14 8.33D-09 XBig12= 1.32D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 52.20 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 (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.57352-101.57352 -10.25249 -10.25155 -9.48732 Alpha occ. eigenvalues -- -9.48731 -7.25203 -7.25203 -7.24223 -7.24223 Alpha occ. eigenvalues -- -7.24183 -7.24183 -0.90883 -0.87291 -0.74694 Alpha occ. eigenvalues -- -0.60535 -0.50011 -0.49418 -0.41780 -0.40374 Alpha occ. eigenvalues -- -0.35847 -0.33529 -0.33188 -0.26740 Alpha virt. eigenvalues -- -0.03692 -0.01996 0.00537 0.02235 0.02297 Alpha virt. eigenvalues -- 0.03992 0.05434 0.07703 0.08124 0.08749 Alpha virt. eigenvalues -- 0.09925 0.10022 0.10039 0.11189 0.12256 Alpha virt. eigenvalues -- 0.14873 0.15334 0.17023 0.19123 0.22952 Alpha virt. eigenvalues -- 0.23442 0.27945 0.35792 0.36395 0.39069 Alpha virt. eigenvalues -- 0.40665 0.41844 0.42654 0.42717 0.43175 Alpha virt. eigenvalues -- 0.44190 0.44933 0.45545 0.45947 0.46686 Alpha virt. eigenvalues -- 0.50593 0.51324 0.55490 0.56509 0.57282 Alpha virt. eigenvalues -- 0.61721 0.66766 0.72278 0.72428 0.72726 Alpha virt. eigenvalues -- 0.75501 0.75611 0.83983 0.84150 0.85575 Alpha virt. eigenvalues -- 0.89354 1.05486 1.10897 1.15356 1.16438 Alpha virt. eigenvalues -- 1.17743 1.24432 1.38093 1.40556 1.47285 Alpha virt. eigenvalues -- 1.68132 1.89378 2.01812 2.02822 2.21117 Alpha virt. eigenvalues -- 2.23021 2.27536 2.30728 2.33066 2.33898 Alpha virt. eigenvalues -- 2.36088 2.36639 2.38049 2.40402 2.42140 Alpha virt. eigenvalues -- 2.46629 2.47572 2.51474 2.54556 2.58523 Alpha virt. eigenvalues -- 2.61320 2.68179 2.73324 2.82368 2.82577 Alpha virt. eigenvalues -- 2.89951 3.03981 3.04310 3.22442 3.22931 Alpha virt. eigenvalues -- 3.25094 3.39116 3.40444 3.46472 3.57315 Alpha virt. eigenvalues -- 3.61781 3.61972 3.82723 4.03154 4.68559 Alpha virt. eigenvalues -- 9.77231 9.78578 23.56427 24.03343 25.78193 Alpha virt. eigenvalues -- 25.86445 25.96007 25.99101 27.04908 27.07617 Alpha virt. eigenvalues -- 215.77072 215.77756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064821 0.495940 -0.051939 -0.075145 0.421373 0.349201 2 C 0.495940 5.064821 0.349201 0.421373 -0.075145 -0.051939 3 Cl -0.051939 0.349201 16.674330 -0.041839 0.002642 0.005247 4 H -0.075145 0.421373 -0.041839 0.545601 0.005476 0.002642 5 H 0.421373 -0.075145 0.002642 0.005476 0.545601 -0.041839 6 Cl 0.349201 -0.051939 0.005247 0.002642 -0.041839 16.674330 Mulliken charges: 1 1 C -0.204251 2 C -0.204251 3 Cl 0.062358 4 H 0.141893 5 H 0.141893 6 Cl 0.062358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062358 2 C -0.062358 3 Cl 0.062358 6 Cl 0.062358 APT charges: 1 1 C 0.241023 2 C 0.241023 3 Cl -0.298098 4 H 0.057075 5 H 0.057075 6 Cl -0.298098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.298098 2 C 0.298098 3 Cl -0.298098 6 Cl -0.298098 Electronic spatial extent (au): = 688.0621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7725 YY= -39.7751 ZZ= -38.9854 XY= -0.9232 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0718 YY= -1.9307 ZZ= -1.1411 XY= -0.9232 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.8713 YYYY= -726.7030 ZZZZ= -45.8561 XXXY= -53.2047 XXXZ= -0.0000 YYYX= -30.9680 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -137.4234 XXZZ= -22.7743 YYZZ= -137.6276 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -17.0683 N-N= 1.747548235403D+02 E-N=-2.716844680607D+03 KE= 9.953401477926D+02 Symmetry AG KE= 4.527325700000D+02 Symmetry BG KE= 4.557779896079D+01 Symmetry AU KE= 4.823509816253D+01 Symmetry BU KE= 4.487946806692D+02 Exact polarizability: 41.925 4.030 81.133 0.000 0.000 33.556 Approx polarizability: 65.397 2.763 119.079 0.000 0.000 51.097 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 --- -7.4459 -3.0713 0.0030 0.0041 0.0049 9.3393 Low frequencies --- 211.2740 237.6969 348.4745 Diagonal vibrational polarizability: 1.8485669 5.7924703 1.9540481 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 AU BU AG Frequencies -- 211.2740 237.6969 348.4745 Red. masses -- 8.4280 6.5510 20.1993 Frc consts -- 0.2216 0.2181 1.4452 IR Inten -- 0.1701 3.1199 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.49 0.39 -0.15 -0.00 -0.17 -0.15 -0.00 2 6 0.00 -0.00 0.49 0.39 -0.15 -0.00 0.17 0.15 -0.00 3 17 -0.00 0.00 -0.18 -0.14 0.06 0.00 0.05 0.51 0.00 4 1 0.00 -0.00 0.48 0.39 -0.39 -0.00 0.17 0.39 -0.00 5 1 0.00 -0.00 0.48 0.39 -0.39 -0.00 -0.17 -0.39 -0.00 6 17 -0.00 0.00 -0.18 -0.14 0.06 0.00 -0.05 -0.51 0.00 4 5 6 BG BU AG Frequencies -- 797.4018 802.3811 841.2156 Red. masses -- 1.8240 10.0978 4.6129 Frc consts -- 0.6833 3.8304 1.9233 IR Inten -- 0.0000 137.1177 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.21 0.50 -0.00 0.31 0.20 -0.00 2 6 0.00 0.00 -0.19 0.21 0.50 -0.00 -0.31 -0.20 -0.00 3 17 -0.00 -0.00 0.01 -0.08 -0.18 0.00 0.06 0.06 0.00 4 1 0.00 -0.00 0.68 0.21 0.35 0.00 -0.32 -0.50 0.00 5 1 0.00 0.00 -0.68 0.21 0.35 0.00 0.32 0.50 0.00 6 17 -0.00 -0.00 -0.01 -0.08 -0.18 0.00 -0.06 -0.06 0.00 7 8 9 AU BU AG Frequencies -- 924.3608 1219.8684 1299.2109 Red. masses -- 1.0834 1.0980 1.1827 Frc consts -- 0.5454 0.9627 1.1762 IR Inten -- 58.7862 21.1268 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.02 -0.06 -0.00 0.09 0.01 0.00 2 6 0.00 -0.00 -0.06 0.02 -0.06 -0.00 -0.09 -0.01 0.00 3 17 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 4 1 0.00 0.00 0.70 0.04 0.70 0.00 -0.08 0.70 -0.00 5 1 -0.00 -0.00 0.70 0.04 0.70 0.00 0.08 -0.70 -0.00 6 17 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 10 11 12 AG BU AG Frequencies -- 1640.7751 3221.4567 3223.2694 Red. masses -- 6.8909 1.0860 1.1019 Frc consts -- 10.9302 6.6401 6.7451 IR Inten -- 0.0000 15.9880 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.46 -0.00 -0.06 0.00 0.00 0.06 -0.01 0.00 2 6 0.23 -0.46 -0.00 -0.06 0.00 -0.00 -0.06 0.01 -0.00 3 17 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 1 0.34 0.34 0.00 0.70 -0.02 -0.00 0.70 -0.02 -0.00 5 1 -0.34 -0.34 0.00 0.70 -0.02 -0.00 -0.70 0.02 -0.00 6 17 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 95.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 33.808798 1188.824543 1222.633341 X 0.150214 0.988654 0.000000 Y 0.988654 -0.150214 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.56188 0.07286 0.07084 Rotational constants (GHZ): 53.38082 1.51809 1.47611 Zero-point vibrational energy 88328.6 (Joules/Mol) 21.11104 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 303.98 341.99 501.38 1147.28 1154.45 (Kelvin) 1210.32 1329.95 1755.12 1869.27 2360.71 4634.96 4637.57 Zero-point correction= 0.033643 (Hartree/Particle) Thermal correction to Energy= 0.038188 Thermal correction to Enthalpy= 0.039132 Thermal correction to Gibbs Free Energy= 0.006143 Sum of electronic and zero-point Energies= -997.832127 Sum of electronic and thermal Energies= -997.827582 Sum of electronic and thermal Enthalpies= -997.826638 Sum of electronic and thermal Free Energies= -997.859627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.963 13.888 69.433 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 24.022 Vibrational 22.186 7.926 5.816 Vibration 1 0.643 1.824 2.033 Vibration 2 0.656 1.783 1.820 Vibration 3 0.726 1.578 1.173 Q Log10(Q) Ln(Q) Total Bot 0.149475D-02 -2.825431 -6.505795 Total V=0 0.445725D+13 12.649067 29.125554 Vib (Bot) 0.101974D-14 -14.991512 -34.519233 Vib (Bot) 1 0.939606D+00 -0.027054 -0.062295 Vib (Bot) 2 0.825781D+00 -0.083135 -0.191426 Vib (Bot) 3 0.529972D+00 -0.275747 -0.634931 Vib (V=0) 0.304079D+01 0.482986 1.112116 Vib (V=0) 1 0.156436D+01 0.194336 0.447476 Vib (V=0) 2 0.146536D+01 0.165943 0.382099 Vib (V=0) 3 0.122861D+01 0.089413 0.205882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369440D+08 7.567544 17.424914 Rotational 0.396769D+05 4.598537 10.588524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167335 0.000000000 0.000306144 2 6 -0.000167335 -0.000000000 -0.000306144 3 17 0.000122698 0.000000000 0.000067929 4 1 -0.000001841 0.000000000 0.000020769 5 1 0.000001841 -0.000000000 -0.000020769 6 17 -0.000122698 -0.000000000 -0.000067929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306144 RMS 0.000125534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217578 RMS 0.000077591 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61839 R2 0.00411 0.36485 R3 0.02725 0.00517 0.23622 R4 0.02725 0.00005 0.00395 0.23622 R5 0.00411 -0.00020 0.00005 0.00517 0.36485 A1 0.00913 0.00854 -0.03728 -0.00518 0.00336 A2 0.01079 -0.00681 0.02585 0.00818 -0.00354 A3 -0.01992 -0.00173 0.01143 -0.00300 0.00018 A4 0.01079 -0.00354 0.00818 0.02585 -0.00681 A5 0.00913 0.00336 -0.00518 -0.03728 0.00854 A6 -0.01992 0.00018 -0.00300 0.01143 -0.00173 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.08356 A2 -0.05320 0.11227 A3 -0.03036 -0.05907 0.08943 A4 -0.00705 0.00794 -0.00089 0.11227 A5 0.00898 -0.00705 -0.00193 -0.05320 0.08356 A6 -0.00193 -0.00089 0.00282 -0.05907 -0.03036 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.08943 D1 0.00000 0.02477 D2 -0.00000 0.00457 0.02683 D3 -0.00000 0.00960 -0.01770 0.03689 D4 -0.00000 -0.01060 0.00457 0.00960 0.02477 ITU= 0 Eigenvalues --- 0.02616 0.03537 0.05172 0.09650 0.10900 Eigenvalues --- 0.15661 0.16331 0.24439 0.26527 0.36535 Eigenvalues --- 0.36577 0.62487 Angle between quadratic step and forces= 34.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020631 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49671 -0.00022 0.00000 -0.00044 -0.00044 2.49627 R2 2.04047 0.00001 0.00000 0.00001 0.00001 2.04048 R3 3.29194 0.00014 0.00000 0.00076 0.00076 3.29270 R4 3.29194 0.00014 0.00000 0.00076 0.00076 3.29270 R5 2.04047 0.00001 0.00000 0.00001 0.00001 2.04048 A1 2.16714 0.00003 0.00000 0.00047 0.00047 2.16762 A2 2.12199 -0.00003 0.00000 -0.00027 -0.00027 2.12173 A3 1.99405 -0.00000 0.00000 -0.00021 -0.00021 1.99384 A4 2.12199 -0.00003 0.00000 -0.00027 -0.00027 2.12173 A5 2.16714 0.00003 0.00000 0.00047 0.00047 2.16762 A6 1.99405 -0.00000 0.00000 -0.00021 -0.00021 1.99384 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.766842D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3212 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.742 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.742 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.1682 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5812 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.2505 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5812 -DE/DX = 0.0 ! ! A5 A(1,2,4) 124.1682 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.2505 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.522046D+02 0.773593D+01 0.860738D+01 aniso 0.445438D+02 0.660071D+01 0.734428D+01 xx 0.576229D+02 0.853884D+01 0.950074D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.335562D+02 0.497252D+01 0.553267D+01 zx 0.196292D+02 0.290874D+01 0.323641D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.654348D+02 0.969643D+01 0.107887D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2Cl2\ESSELMAN\07-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H2Cl2 trans-1,2-dichloroethylene\\0,1\C,0.0004177489,0 .,-0.0061001998\C,-0.0004177489,0.,1.3151001998\Cl,1.4830288214,0.,2.2 283453161\H,-0.8941960349,0.,1.9209621128\H,0.8941960349,0.,-0.6119621 128\Cl,-1.4830288214,0.,-0.9193453161\\Version=ES64L-G16RevC.01\State= 1-AG\HF=-997.86577\RMSD=8.508e-10\RMSF=1.255e-04\ZeroPoint=0.0336426\T hermal=0.0381882\ETot=-997.8275818\HTot=-997.8266376\GTot=-997.8596274 \Dipole=0.,0.,0.\DipoleDeriv=0.5508887,0.,0.5021195,0.,-0.1394759,0.,0 .2964858,0.,0.3116552,0.5508887,0.,0.5021195,0.,-0.1394759,0.,0.296485 8,0.,0.3116552,-0.5001017,0.,-0.4544729,0.,-0.0302713,0.,-0.2393908,0. ,-0.3639198,-0.050787,0.,-0.0476465,0.,0.1697472,0.,-0.057095,0.,0.052 2646,-0.050787,0.,-0.0476465,0.,0.1697472,0.,-0.0570949,0.,0.0522646,- 0.5001017,0.,-0.4544729,0.,-0.0302713,0.,-0.2393908,0.,-0.3639198\Pola r=57.6229295,0.,33.5561951,19.6291531,0.,65.4347858\Quadrupole=0.51447 55,-0.8483537,0.3338783,0.,-1.9802071,0.\PG=C02H [SGH(C2H2Cl2)]\NImag= 0\\0.49025389,0.,0.09137305,-0.10644682,0.,0.80116376,-0.09202949,0.,0 .03011145,0.49025389,0.,-0.04815325,0.,0.,0.09137305,0.03011145,0.,-0. 55237712,-0.10644682,0.,0.80116376,-0.01362466,0.,-0.01584901,-0.14146 905,0.,-0.05392793,0.17549182,0.,0.00523443,0.,0.,-0.01975367,0.,0.,0. 01023784,-0.03448344,0.,-0.01843821,-0.05741733,0.,-0.07155627,0.09426 927,0.,0.09020017,0.00503616,0.,-0.00296378,-0.24816685,0.,0.14907609, -0.02121618,0.,0.00076468,0.26297310,0.,0.00644828,0.,0.,-0.03514883,0 .,0.,0.00298598,0.,0.,0.02130237,0.02629442,0.,-0.01124681,0.14194173, 0.,-0.14754535,-0.02202017,0.,0.00361205,-0.14525598,0.,0.15800696,-0. 24816685,0.,0.14907609,0.00503616,0.,-0.00296378,0.00097343,0.,-0.0003 5968,0.00040034,0.,-0.00126133,0.26297310,0.,-0.03514883,0.,0.,0.00644 828,0.,0.,-0.00448452,0.,0.,0.00889673,0.,0.,0.02130237,0.14194173,0., -0.14754535,0.02629442,0.,-0.01124681,0.00030133,0.,0.00113381,-0.0012 6133,0.,-0.00396066,-0.14525598,0.,0.15800696,-0.14146905,0.,-0.053927 93,-0.01362466,0.,-0.01584901,-0.00015537,0.,-0.00277350,0.00097343,0. ,0.00030133,-0.02121618,0.,-0.02202017,0.17549182,0.,-0.01975367,0.,0. ,0.00523443,0.,0.,0.00577995,0.,0.,-0.00448452,0.,0.,0.00298598,0.,0., 0.01023784,-0.05741733,0.,-0.07155627,-0.03448344,0.,-0.01843821,-0.00 277350,0.,-0.00495156,-0.00035968,0.,0.00113381,0.00076468,0.,0.003612 05,0.09426927,0.,0.09020017\\-0.00016734,0.,-0.00030614,0.00016734,0., 0.00030614,-0.00012270,0.,-0.00006793,0.00000184,0.,-0.00002077,-0.000 00184,0.,0.00002077,0.00012270,0.,0.00006793\\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 1 minutes 52.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:10:45 2026.