Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385459/Gau-81548.inp" -scrdir="/scratch/webmo-1704971/385459/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81549. 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). 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 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 geminal-1,2-dichloroethylene ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.09 B3 1.09 B4 1.76 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) 1.76 estimate D2E/DX2 ! ! R3 R(1,6) 1.76 estimate D2E/DX2 ! ! R4 R(2,3) 1.09 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 1 0 0.943968 0.000000 1.854000 4 1 0 -0.943968 0.000000 1.854000 5 17 0 1.524205 0.000000 -0.880000 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 H 2.080479 1.090000 0.000000 4 H 2.080479 1.090000 1.887935 0.000000 5 Cl 1.760000 2.667381 2.794894 3.683291 0.000000 6 Cl 1.760000 2.667381 3.683291 2.794894 3.048409 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] Deg. of freedom 5 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 0.382458 2 6 0 0.000000 0.000000 1.691458 3 1 0 0.000000 0.943968 2.236458 4 1 0 -0.000000 -0.943968 2.236458 5 17 0 0.000000 1.524205 -0.497542 6 17 0 -0.000000 -1.524205 -0.497542 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9992584 3.0764137 2.2218993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 187.0094957420 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.99D-05 NBF= 56 15 23 42 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 56 15 23 42 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=58976650. 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) = -997.861193550 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57856-101.57856 -10.30044 -10.19791 -9.49208 Alpha occ. eigenvalues -- -9.49207 -7.25711 -7.25711 -7.24675 -7.24675 Alpha occ. eigenvalues -- -7.24653 -7.24653 -0.92287 -0.84984 -0.76590 Alpha occ. eigenvalues -- -0.57822 -0.50770 -0.47872 -0.41495 -0.41263 Alpha occ. eigenvalues -- -0.34987 -0.34286 -0.32863 -0.27599 Alpha virt. eigenvalues -- -0.03525 -0.03377 0.00775 0.00940 0.03193 Alpha virt. eigenvalues -- 0.03508 0.06294 0.07322 0.08484 0.09183 Alpha virt. eigenvalues -- 0.09336 0.09352 0.11210 0.11712 0.14024 Alpha virt. eigenvalues -- 0.14305 0.14770 0.17730 0.21089 0.23135 Alpha virt. eigenvalues -- 0.23922 0.28464 0.35600 0.35779 0.36690 Alpha virt. eigenvalues -- 0.40384 0.40848 0.42320 0.43283 0.43286 Alpha virt. eigenvalues -- 0.43986 0.44303 0.45652 0.46764 0.48219 Alpha virt. eigenvalues -- 0.50677 0.51204 0.55527 0.61245 0.61876 Alpha virt. eigenvalues -- 0.62801 0.66936 0.68011 0.70036 0.72455 Alpha virt. eigenvalues -- 0.73865 0.76455 0.83741 0.84812 0.89321 Alpha virt. eigenvalues -- 0.94523 1.02048 1.05056 1.16523 1.17564 Alpha virt. eigenvalues -- 1.17807 1.30304 1.36483 1.37776 1.43949 Alpha virt. eigenvalues -- 1.67315 1.88277 1.93788 2.06582 2.21667 Alpha virt. eigenvalues -- 2.25270 2.27859 2.28122 2.28866 2.33388 Alpha virt. eigenvalues -- 2.33639 2.34255 2.40012 2.40374 2.41119 Alpha virt. eigenvalues -- 2.45795 2.48187 2.48287 2.50352 2.55691 Alpha virt. eigenvalues -- 2.67221 2.68413 2.74552 2.74804 2.84377 Alpha virt. eigenvalues -- 2.87421 2.99849 3.05363 3.20786 3.22675 Alpha virt. eigenvalues -- 3.34736 3.36932 3.40998 3.42387 3.63921 Alpha virt. eigenvalues -- 3.64873 3.70476 3.73857 4.10992 4.63341 Alpha virt. eigenvalues -- 9.77608 9.81102 23.55292 24.07585 25.77669 Alpha virt. eigenvalues -- 25.86693 25.93828 26.01914 26.88711 27.23635 Alpha virt. eigenvalues -- 215.76978 215.81030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726599 0.566584 -0.034022 -0.034022 0.254399 0.254399 2 C 0.566584 5.306533 0.400718 0.400718 0.002968 0.002968 3 H -0.034022 0.400718 0.537511 -0.032069 -0.014144 0.009463 4 H -0.034022 0.400718 -0.032069 0.537511 0.009463 -0.014144 5 Cl 0.254399 0.002968 -0.014144 0.009463 16.720357 -0.047712 6 Cl 0.254399 0.002968 0.009463 -0.014144 -0.047712 16.720357 Mulliken charges: 1 1 C 0.266063 2 C -0.680490 3 H 0.132543 4 H 0.132543 5 Cl 0.074670 6 Cl 0.074670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266063 2 C -0.415403 5 Cl 0.074670 6 Cl 0.074670 Electronic spatial extent (au): = 500.3155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.4138 Tot= 1.4138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0008 YY= -36.2831 ZZ= -34.5544 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3881 YY= 0.3297 ZZ= 2.0584 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8882 XYY= 0.0000 XXY= -0.0000 XXZ= -2.8977 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.7768 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.9525 YYYY= -377.3849 ZZZZ= -202.7538 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -76.6304 XXZZ= -47.3830 YYZZ= -92.0279 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.870094957420D+02 E-N=-2.741251979995D+03 KE= 9.952948053211D+02 Symmetry A1 KE= 4.842068384588D+02 Symmetry A2 KE= 4.592582739200D+01 Symmetry B1 KE= 4.792354332608D+01 Symmetry B2 KE= 4.172385961443D+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 -0.009462269 2 6 -0.000000000 0.000000000 0.020348268 3 1 -0.006394104 -0.000000000 -0.001385387 4 1 0.006394104 -0.000000000 -0.001385387 5 17 -0.012829660 -0.000000000 -0.004057612 6 17 0.012829660 -0.000000000 -0.004057612 ------------------------------------------------------------------- Cartesian Forces: Max 0.020348268 RMS 0.007269889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022014972 RMS 0.009273026 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 0.29539 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.34813 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 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.16000 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 --- 0.25000 0.25000 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-4.17404173D-03 EMin= 3.29251135D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05460919 RMS(Int)= 0.00117363 Iteration 2 RMS(Cart)= 0.00110985 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.01758 0.00000 0.02697 0.02697 2.50062 R2 3.32592 -0.00908 0.00000 -0.03032 -0.03032 3.29560 R3 3.32592 -0.00908 0.00000 -0.03032 -0.03032 3.29560 R4 2.05980 -0.00623 0.00000 -0.01768 -0.01768 2.04212 R5 2.05980 -0.00623 0.00000 -0.01768 -0.01768 2.04212 A1 2.09440 0.01101 0.00000 0.04331 0.04331 2.13770 A2 2.09440 0.01101 0.00000 0.04331 0.04331 2.13770 A3 2.09440 -0.02201 0.00000 -0.08661 -0.08661 2.00778 A4 2.09440 0.00137 0.00000 0.00835 0.00835 2.10275 A5 2.09440 0.00137 0.00000 0.00835 0.00835 2.10275 A6 2.09440 -0.00274 0.00000 -0.01671 -0.01671 2.07769 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 0.022015 0.000450 NO RMS Force 0.009273 0.000300 NO Maximum Displacement 0.100270 0.001800 NO RMS Displacement 0.054489 0.001200 NO Predicted change in Energy=-2.118040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.010673 2 6 0 0.000000 -0.000000 1.333946 3 1 0 0.931318 -0.000000 1.882065 4 1 0 -0.931318 0.000000 1.882065 5 17 0 1.471144 -0.000000 -0.925874 6 17 0 -1.471144 0.000000 -0.925874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323272 0.000000 3 H 2.090325 1.080642 0.000000 4 H 2.090325 1.080642 1.862635 0.000000 5 Cl 1.743957 2.696488 2.859359 3.695449 0.000000 6 Cl 1.743957 2.696488 3.695449 2.859359 2.942288 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] Deg. of freedom 5 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 0.420004 2 6 0 -0.000000 -0.000000 1.743276 3 1 0 -0.000000 0.931318 2.291396 4 1 0 -0.000000 -0.931318 2.291396 5 17 0 -0.000000 1.471144 -0.516543 6 17 0 -0.000000 -1.471144 -0.516543 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4862145 3.3007150 2.2907223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 188.6680206720 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.04D-05 NBF= 56 15 23 42 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 56 15 23 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385459/Gau-81549.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) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=58976650. 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) = -997.863578595 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000000000 0.000000000 0.002865209 2 6 0.000000000 0.000000000 -0.001895718 3 1 0.000076154 -0.000000000 -0.000055427 4 1 -0.000076154 -0.000000000 -0.000055427 5 17 -0.002376366 -0.000000000 -0.000429318 6 17 0.002376366 -0.000000000 -0.000429318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865209 RMS 0.001142214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599510 RMS 0.001409001 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= -2.39D-03 DEPred=-2.12D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6574D-01 Trust test= 1.13D+00 RLast= 1.22D-01 DXMaxT set to 3.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.67824 R2 -0.00110 0.29049 R3 -0.00110 -0.00490 0.29049 R4 -0.00742 -0.00088 -0.00088 0.34965 R5 -0.00742 -0.00088 -0.00088 0.00152 0.34965 A1 0.00332 0.00518 0.00518 0.00043 0.00043 A2 0.00332 0.00518 0.00518 0.00043 0.00043 A3 -0.00664 -0.01036 -0.01036 -0.00086 -0.00086 A4 0.00198 0.00005 0.00005 -0.00045 -0.00045 A5 0.00198 0.00005 0.00005 -0.00045 -0.00045 A6 -0.00396 -0.00011 -0.00011 0.00090 0.00090 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 0.24468 A2 -0.00532 0.24468 A3 0.01065 0.01065 0.22870 A4 0.00008 0.00008 -0.00016 0.16012 A5 0.00008 0.00008 -0.00016 0.00012 0.16012 A6 -0.00016 -0.00016 0.00033 -0.00025 -0.00025 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 0.16050 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 0.16000 0.16069 Eigenvalues --- 0.21341 0.25000 0.29003 0.29539 0.34813 Eigenvalues --- 0.35091 0.67876 RFO step: Lambda=-5.00616396D-05 EMin= 3.29251135D-02 Quartic linear search produced a step of 0.13151. Iteration 1 RMS(Cart)= 0.00884837 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50062 -0.00201 0.00355 -0.00685 -0.00331 2.49732 R2 3.29560 -0.00177 -0.00399 -0.00287 -0.00685 3.28875 R3 3.29560 -0.00177 -0.00399 -0.00287 -0.00685 3.28875 R4 2.04212 0.00004 -0.00233 0.00239 0.00006 2.04218 R5 2.04212 0.00004 -0.00233 0.00239 0.00006 2.04218 A1 2.13770 0.00180 0.00570 0.00246 0.00815 2.14585 A2 2.13770 0.00180 0.00570 0.00246 0.00815 2.14585 A3 2.00778 -0.00360 -0.01139 -0.00491 -0.01630 1.99148 A4 2.10275 -0.00006 0.00110 -0.00157 -0.00047 2.10228 A5 2.10275 -0.00006 0.00110 -0.00157 -0.00047 2.10228 A6 2.07769 0.00012 -0.00220 0.00314 0.00094 2.07863 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 0.003600 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.020270 0.001800 NO RMS Displacement 0.008850 0.001200 NO Predicted change in Energy=-6.249260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.015017 2 6 0 0.000000 -0.000000 1.336540 3 1 0 0.931603 -0.000000 1.884238 4 1 0 -0.931603 0.000000 1.884238 5 17 0 1.460418 -0.000000 -0.931517 6 17 0 -1.460418 0.000000 -0.931517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321523 0.000000 3 H 2.088509 1.080674 0.000000 4 H 2.088509 1.080674 1.863205 0.000000 5 Cl 1.740330 2.697574 2.864982 3.694623 0.000000 6 Cl 1.740330 2.697574 3.694623 2.864982 2.920836 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] Deg. of freedom 5 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 0.427387 2 6 0 -0.000000 0.000000 1.748910 3 1 0 -0.000000 0.931603 2.296608 4 1 0 -0.000000 -0.931603 2.296608 5 17 0 0.000000 1.460418 -0.519147 6 17 0 -0.000000 -1.460418 -0.519147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4261310 3.3487905 2.3080035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.1728563754 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.77D-05 NBF= 56 15 23 42 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 56 15 23 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385459/Gau-81549.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) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=58976650. 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) = -997.863635918 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000000000 0.000000000 0.000639749 2 6 -0.000000000 0.000000000 -0.000226426 3 1 0.000014180 -0.000000000 0.000007088 4 1 -0.000014180 -0.000000000 0.000007088 5 17 0.000346181 -0.000000000 -0.000213750 6 17 -0.000346181 -0.000000000 -0.000213750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639749 RMS 0.000209777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406757 RMS 0.000158541 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= -5.73D-05 DEPred=-6.25D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 6.1510D-01 6.7406D-02 Trust test= 9.17D-01 RLast= 2.25D-02 DXMaxT set to 3.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66907 R2 -0.00261 0.30318 R3 -0.00261 0.00779 0.30318 R4 -0.00665 0.00037 0.00037 0.34963 R5 -0.00665 0.00037 0.00037 0.00150 0.34963 A1 0.00792 -0.00120 -0.00120 -0.00036 -0.00036 A2 0.00792 -0.00120 -0.00120 -0.00036 -0.00036 A3 -0.01583 0.00240 0.00240 0.00072 0.00072 A4 0.00155 -0.00023 -0.00023 -0.00043 -0.00043 A5 0.00155 -0.00023 -0.00023 -0.00043 -0.00043 A6 -0.00309 0.00046 0.00046 0.00085 0.00085 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 0.24556 A2 -0.00444 0.24556 A3 0.00889 0.00889 0.23223 A4 0.00040 0.00040 -0.00080 0.16011 A5 0.00040 0.00040 -0.00080 0.00011 0.16011 A6 -0.00080 -0.00080 0.00159 -0.00021 -0.00021 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 0.16043 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 0.16000 0.16052 Eigenvalues --- 0.22239 0.25000 0.29539 0.31110 0.34813 Eigenvalues --- 0.35087 0.67026 RFO step: Lambda=-9.00430898D-07 EMin= 3.29251135D-02 Quartic linear search produced a step of -0.04213. Iteration 1 RMS(Cart)= 0.00043330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.37D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49732 -0.00021 0.00014 -0.00045 -0.00031 2.49701 R2 3.28875 0.00041 0.00029 0.00101 0.00130 3.29005 R3 3.28875 0.00041 0.00029 0.00101 0.00130 3.29005 R4 2.04218 0.00002 -0.00000 0.00004 0.00004 2.04221 R5 2.04218 0.00002 -0.00000 0.00004 0.00004 2.04221 A1 2.14585 -0.00001 -0.00034 0.00033 -0.00001 2.14584 A2 2.14585 -0.00001 -0.00034 0.00033 -0.00001 2.14584 A3 1.99148 0.00002 0.00069 -0.00066 0.00002 1.99150 A4 2.10228 -0.00000 0.00002 -0.00002 0.00000 2.10228 A5 2.10228 -0.00000 0.00002 -0.00002 0.00000 2.10228 A6 2.07863 0.00000 -0.00004 0.00004 -0.00000 2.07863 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 0.000407 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-5.642511D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3215 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.7403 -DE/DX = 0.0004 ! ! R3 R(1,6) 1.7403 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.0807 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.9483 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.9483 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.1034 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4517 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.4517 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.0967 -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 0.000000 0.000000 0.015017 2 6 0 0.000000 0.000000 1.336540 3 1 0 0.931603 -0.000000 1.884238 4 1 0 -0.931603 0.000000 1.884238 5 17 0 1.460418 -0.000000 -0.931517 6 17 0 -1.460418 0.000000 -0.931517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321523 0.000000 3 H 2.088509 1.080674 0.000000 4 H 2.088509 1.080674 1.863205 0.000000 5 Cl 1.740330 2.697574 2.864982 3.694623 0.000000 6 Cl 1.740330 2.697574 3.694623 2.864982 2.920836 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] Deg. of freedom 5 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 0.427387 2 6 0 -0.000000 0.000000 1.748910 3 1 0 -0.000000 0.931603 2.296608 4 1 0 -0.000000 -0.931603 2.296608 5 17 0 0.000000 1.460418 -0.519147 6 17 0 -0.000000 -1.460418 -0.519147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4261310 3.3487905 2.3080035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57701-101.57701 -10.30096 -10.19816 -9.49107 Alpha occ. eigenvalues -- -9.49105 -7.25596 -7.25596 -7.24583 -7.24583 Alpha occ. eigenvalues -- -7.24545 -7.24545 -0.92895 -0.84847 -0.76600 Alpha occ. eigenvalues -- -0.58115 -0.50602 -0.48451 -0.41788 -0.41418 Alpha occ. eigenvalues -- -0.35400 -0.34121 -0.32360 -0.27452 Alpha virt. eigenvalues -- -0.03687 -0.02197 0.00923 0.00949 0.03157 Alpha virt. eigenvalues -- 0.03594 0.06341 0.07149 0.08558 0.09221 Alpha virt. eigenvalues -- 0.09247 0.09402 0.11538 0.11826 0.13876 Alpha virt. eigenvalues -- 0.14709 0.14864 0.18184 0.20489 0.23252 Alpha virt. eigenvalues -- 0.24002 0.28182 0.35622 0.36012 0.36918 Alpha virt. eigenvalues -- 0.40052 0.40545 0.41826 0.43161 0.43432 Alpha virt. eigenvalues -- 0.44088 0.44439 0.45708 0.47096 0.49321 Alpha virt. eigenvalues -- 0.50098 0.52232 0.55437 0.61159 0.62105 Alpha virt. eigenvalues -- 0.62372 0.66191 0.68249 0.70476 0.73476 Alpha virt. eigenvalues -- 0.74247 0.77813 0.83813 0.86540 0.89838 Alpha virt. eigenvalues -- 0.93117 1.02510 1.04570 1.16053 1.18464 Alpha virt. eigenvalues -- 1.18802 1.30930 1.37499 1.37981 1.42600 Alpha virt. eigenvalues -- 1.68507 1.88288 1.95312 2.08867 2.22051 Alpha virt. eigenvalues -- 2.25419 2.27401 2.30403 2.30480 2.33446 Alpha virt. eigenvalues -- 2.33536 2.35427 2.39619 2.40227 2.41354 Alpha virt. eigenvalues -- 2.46029 2.48295 2.49189 2.54290 2.55126 Alpha virt. eigenvalues -- 2.65440 2.67281 2.74415 2.77340 2.84274 Alpha virt. eigenvalues -- 2.90158 3.02317 3.07914 3.20564 3.23645 Alpha virt. eigenvalues -- 3.32289 3.32752 3.39888 3.42340 3.62057 Alpha virt. eigenvalues -- 3.62457 3.73820 3.74271 4.13165 4.62523 Alpha virt. eigenvalues -- 9.75527 9.84417 23.55909 24.04593 25.79335 Alpha virt. eigenvalues -- 25.85919 25.92633 26.08823 26.91029 27.34981 Alpha virt. eigenvalues -- 215.74895 215.84753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769268 0.487046 -0.031684 -0.031684 0.254793 0.254793 2 C 0.487046 5.438301 0.400349 0.400349 0.003688 0.003688 3 H -0.031684 0.400349 0.535683 -0.032438 -0.011528 0.008464 4 H -0.031684 0.400349 -0.032438 0.535683 0.008464 -0.011528 5 Cl 0.254793 0.003688 -0.011528 0.008464 16.740242 -0.082480 6 Cl 0.254793 0.003688 0.008464 -0.011528 -0.082480 16.740242 Mulliken charges: 1 1 C 0.297467 2 C -0.733421 3 H 0.131154 4 H 0.131154 5 Cl 0.086823 6 Cl 0.086823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297467 2 C -0.471113 5 Cl 0.086823 6 Cl 0.086823 Electronic spatial extent (au): = 486.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.3814 Tot= 1.3814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9728 YY= -36.4881 ZZ= -34.1633 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4314 YY= 0.0533 ZZ= 2.3781 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8675 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1657 XZZ= 0.0000 YZZ= -0.0000 YYZ= -3.0934 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.9724 YYYY= -354.2751 ZZZZ= -212.0995 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.5957 XXZZ= -49.8182 YYZZ= -88.1536 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.891728563754D+02 E-N=-2.745623365317D+03 KE= 9.953447361756D+02 Symmetry A1 KE= 4.841513575549D+02 Symmetry A2 KE= 4.595321995473D+01 Symmetry B1 KE= 4.786624127564D+01 Symmetry B2 KE= 4.173739173903D+02 B after Tr= -0.000000 -0.000000 0.056525 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=1.32152293 B2=1.08067382 B3=1.08067382 B4=1.74032971 B5=1.74032971 A1=120.45165793 A2=120.45165793 A3=122.94831282 A4=122.94831282 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 geminal-1,2-dichloro ethylene\\0,1\C,0.,0.,0.0150174764\C,0.,0.,1.336540407\H,0.9316025122, 0.,1.8842380022\H,-0.9316025122,0.,1.8842380022\Cl,1.4604177811,0.,-0. 9315169439\Cl,-1.4604177811,0.,-0.9315169439\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-997.8636359\RMSD=4.207e-09\RMSF=2.098e-04\Dipole=0.,0. ,0.5434824\Quadrupole=0.0395963,-1.8076841,1.7680878,0.,0.,0.\PG=C02V [C2(C1C1),SGV(H2Cl2)]\\@ The archive entry for this job was punched. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 46.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:10:13 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-1704971/385459/Gau-81549.chk" ------------------------------------ C2H2Cl2 geminal-1,2-dichloroethylene ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0150174764 C,0,0.,0.,1.336540407 H,0,0.9316025122,0.,1.8842380022 H,0,-0.9316025122,0.,1.8842380022 Cl,0,1.4604177811,0.,-0.9315169439 Cl,0,-1.4604177811,0.,-0.9315169439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3215 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.7403 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7403 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0807 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.9483 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.9483 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.1034 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4517 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.4517 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.0967 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 0.000000 0.000000 0.015017 2 6 0 0.000000 -0.000000 1.336540 3 1 0 0.931603 -0.000000 1.884238 4 1 0 -0.931603 0.000000 1.884238 5 17 0 1.460418 -0.000000 -0.931517 6 17 0 -1.460418 0.000000 -0.931517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321523 0.000000 3 H 2.088509 1.080674 0.000000 4 H 2.088509 1.080674 1.863205 0.000000 5 Cl 1.740330 2.697574 2.864982 3.694623 0.000000 6 Cl 1.740330 2.697574 3.694623 2.864982 2.920836 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] Deg. of freedom 5 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 0.427387 2 6 0 0.000000 -0.000000 1.748910 3 1 0 -0.000000 0.931603 2.296608 4 1 0 -0.000000 -0.931603 2.296608 5 17 0 -0.000000 1.460418 -0.519147 6 17 0 -0.000000 -1.460418 -0.519147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4261310 3.3487905 2.3080035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.1728563754 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.77D-05 NBF= 56 15 23 42 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 56 15 23 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385459/Gau-81549.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) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=58976650. 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) = -997.863635918 A.U. after 1 cycles NFock= 1 Conv=0.82D-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 0.55075033D+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=58926377. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.79D-14 6.67D-09 XBig12= 6.83D+01 6.38D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.79D-14 6.67D-09 XBig12= 1.41D+01 1.21D+00. 15 vectors produced by pass 2 Test12= 1.79D-14 6.67D-09 XBig12= 3.54D-01 1.18D-01. 15 vectors produced by pass 3 Test12= 1.79D-14 6.67D-09 XBig12= 2.70D-03 1.29D-02. 15 vectors produced by pass 4 Test12= 1.79D-14 6.67D-09 XBig12= 1.79D-05 9.29D-04. 15 vectors produced by pass 5 Test12= 1.79D-14 6.67D-09 XBig12= 9.78D-08 7.38D-05. 9 vectors produced by pass 6 Test12= 1.79D-14 6.67D-09 XBig12= 2.08D-10 2.58D-06. 3 vectors produced by pass 7 Test12= 1.79D-14 6.67D-09 XBig12= 3.24D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 50.94 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) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57701-101.57700 -10.30096 -10.19816 -9.49107 Alpha occ. eigenvalues -- -9.49105 -7.25596 -7.25596 -7.24583 -7.24583 Alpha occ. eigenvalues -- -7.24545 -7.24545 -0.92895 -0.84847 -0.76600 Alpha occ. eigenvalues -- -0.58115 -0.50602 -0.48451 -0.41788 -0.41418 Alpha occ. eigenvalues -- -0.35400 -0.34121 -0.32360 -0.27452 Alpha virt. eigenvalues -- -0.03687 -0.02197 0.00923 0.00949 0.03157 Alpha virt. eigenvalues -- 0.03594 0.06341 0.07149 0.08558 0.09221 Alpha virt. eigenvalues -- 0.09247 0.09402 0.11538 0.11826 0.13876 Alpha virt. eigenvalues -- 0.14709 0.14864 0.18184 0.20489 0.23252 Alpha virt. eigenvalues -- 0.24002 0.28182 0.35622 0.36012 0.36918 Alpha virt. eigenvalues -- 0.40052 0.40545 0.41826 0.43161 0.43432 Alpha virt. eigenvalues -- 0.44088 0.44439 0.45708 0.47096 0.49321 Alpha virt. eigenvalues -- 0.50098 0.52232 0.55437 0.61159 0.62105 Alpha virt. eigenvalues -- 0.62372 0.66191 0.68249 0.70476 0.73476 Alpha virt. eigenvalues -- 0.74247 0.77813 0.83813 0.86540 0.89838 Alpha virt. eigenvalues -- 0.93117 1.02510 1.04570 1.16053 1.18464 Alpha virt. eigenvalues -- 1.18802 1.30930 1.37499 1.37981 1.42600 Alpha virt. eigenvalues -- 1.68507 1.88288 1.95312 2.08867 2.22051 Alpha virt. eigenvalues -- 2.25419 2.27401 2.30403 2.30480 2.33446 Alpha virt. eigenvalues -- 2.33536 2.35427 2.39619 2.40227 2.41354 Alpha virt. eigenvalues -- 2.46029 2.48295 2.49189 2.54290 2.55126 Alpha virt. eigenvalues -- 2.65440 2.67281 2.74415 2.77340 2.84274 Alpha virt. eigenvalues -- 2.90158 3.02317 3.07914 3.20564 3.23645 Alpha virt. eigenvalues -- 3.32289 3.32752 3.39888 3.42340 3.62057 Alpha virt. eigenvalues -- 3.62457 3.73820 3.74271 4.13165 4.62523 Alpha virt. eigenvalues -- 9.75527 9.84417 23.55909 24.04593 25.79335 Alpha virt. eigenvalues -- 25.85919 25.92633 26.08823 26.91029 27.34981 Alpha virt. eigenvalues -- 215.74895 215.84753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769267 0.487046 -0.031684 -0.031684 0.254793 0.254793 2 C 0.487046 5.438301 0.400349 0.400349 0.003688 0.003688 3 H -0.031684 0.400349 0.535683 -0.032438 -0.011528 0.008464 4 H -0.031684 0.400349 -0.032438 0.535683 0.008464 -0.011528 5 Cl 0.254793 0.003688 -0.011528 0.008464 16.740242 -0.082480 6 Cl 0.254793 0.003688 0.008464 -0.011528 -0.082480 16.740242 Mulliken charges: 1 1 C 0.297468 2 C -0.733421 3 H 0.131154 4 H 0.131154 5 Cl 0.086823 6 Cl 0.086823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297468 2 C -0.471113 5 Cl 0.086823 6 Cl 0.086823 APT charges: 1 1 C 0.741999 2 C -0.312280 3 H 0.080807 4 H 0.080807 5 Cl -0.295667 6 Cl -0.295667 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.741999 2 C -0.150665 5 Cl -0.295667 6 Cl -0.295667 Electronic spatial extent (au): = 486.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.3814 Tot= 1.3814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9728 YY= -36.4881 ZZ= -34.1633 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4314 YY= 0.0533 ZZ= 2.3781 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8675 XYY= 0.0000 XXY= -0.0000 XXZ= -3.1657 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0934 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.9724 YYYY= -354.2751 ZZZZ= -212.0995 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.5957 XXZZ= -49.8182 YYZZ= -88.1536 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.891728563754D+02 E-N=-2.745623362286D+03 KE= 9.953447350131D+02 Symmetry A1 KE= 4.841513571098D+02 Symmetry A2 KE= 4.595321982233D+01 Symmetry B1 KE= 4.786624106857D+01 Symmetry B2 KE= 4.173739170123D+02 Exact polarizability: 33.703 0.000 58.123 0.000 0.000 60.979 Approx polarizability: 51.742 0.000 85.965 0.000 -0.000 97.395 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 --- -9.8615 -8.4075 -6.3296 -0.0037 -0.0025 0.0023 Low frequencies --- 297.1759 379.2455 474.6072 Diagonal vibrational polarizability: 2.3439612 7.1514684 1.9860358 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 B1 Frequencies -- 297.1759 379.2454 474.6068 Red. masses -- 19.0308 3.0005 6.2579 Frc consts -- 0.9902 0.2543 0.8305 IR Inten -- 0.0009 0.2287 6.3411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.37 0.00 -0.08 -0.00 0.65 0.00 0.00 2 6 -0.00 -0.00 -0.38 -0.00 0.30 -0.00 -0.16 -0.00 0.00 3 1 -0.00 -0.00 -0.38 -0.00 0.53 -0.40 -0.52 -0.00 0.00 4 1 0.00 0.00 -0.38 -0.00 0.53 0.40 -0.52 -0.00 0.00 5 17 -0.00 0.45 0.14 -0.00 -0.05 0.11 -0.07 0.00 -0.00 6 17 -0.00 -0.45 0.14 -0.00 -0.05 -0.11 -0.07 -0.00 -0.00 4 5 6 A1 A2 B2 Frequencies -- 594.0834 690.9636 765.1241 Red. masses -- 9.1726 1.0193 3.4492 Frc consts -- 1.9074 0.2867 1.1897 IR Inten -- 15.4466 0.0000 108.9867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.38 0.00 -0.00 -0.00 -0.00 0.39 0.00 2 6 0.00 -0.00 0.47 -0.00 -0.00 -0.00 -0.00 0.12 0.00 3 1 0.00 -0.01 0.50 0.71 0.00 -0.00 0.00 -0.23 0.60 4 1 -0.00 0.01 0.50 -0.71 -0.00 0.00 0.00 -0.23 -0.60 5 17 0.00 0.18 -0.16 -0.01 -0.00 0.00 0.00 -0.08 0.05 6 17 0.00 -0.18 -0.16 0.01 0.00 0.00 0.00 -0.08 -0.05 7 8 9 B1 B2 A1 Frequencies -- 901.6190 1098.2261 1407.3706 Red. masses -- 1.3431 1.8768 1.1776 Frc consts -- 0.6433 1.3337 1.3743 IR Inten -- 47.9204 94.0239 0.1687 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.00 -0.00 0.22 0.00 0.00 -0.00 -0.12 2 6 -0.17 -0.00 0.00 -0.00 -0.17 0.00 -0.00 0.00 0.00 3 1 0.70 0.00 -0.00 0.00 0.22 -0.64 -0.00 -0.34 0.61 4 1 0.70 0.00 -0.00 0.00 0.22 0.64 0.00 0.34 0.61 5 17 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 6 17 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 10 11 12 A1 A1 B2 Frequencies -- 1658.8775 3166.2307 3259.6257 Red. masses -- 5.2487 1.0587 1.1188 Frc consts -- 8.5100 6.2533 7.0039 IR Inten -- 81.7769 2.2206 0.2783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.44 -0.00 -0.00 0.01 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.44 -0.00 0.00 -0.07 0.00 -0.10 -0.00 3 1 0.00 0.48 -0.28 -0.00 0.61 0.35 0.00 0.60 0.36 4 1 0.00 -0.48 -0.28 0.00 -0.61 0.35 -0.00 0.60 -0.36 5 17 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 17 -0.00 0.01 0.01 -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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 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 -- 243.025771 538.923293 781.949064 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.35640 0.16072 0.11077 Rotational constants (GHZ): 7.42613 3.34879 2.30800 Zero-point vibrational energy 87884.5 (Joules/Mol) 21.00491 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 427.57 545.65 682.85 854.75 994.14 (Kelvin) 1100.84 1297.23 1580.10 2024.89 2386.75 4555.50 4689.87 Zero-point correction= 0.033473 (Hartree/Particle) Thermal correction to Energy= 0.037761 Thermal correction to Enthalpy= 0.038705 Thermal correction to Gibbs Free Energy= 0.006022 Sum of electronic and zero-point Energies= -997.830162 Sum of electronic and thermal Energies= -997.825875 Sum of electronic and thermal Enthalpies= -997.824931 Sum of electronic and thermal Free Energies= -997.857614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.695 13.988 68.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 24.752 Vibrational 21.918 8.026 4.439 Vibration 1 0.691 1.679 1.433 Vibration 2 0.749 1.514 1.042 Vibration 3 0.831 1.306 0.725 Vibration 4 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.169801D-02 -2.770060 -6.378300 Total V=0 0.423299D+13 12.626647 29.073929 Vib (Bot) 0.802419D-15 -15.095599 -34.758901 Vib (Bot) 1 0.640959D+00 -0.193169 -0.444789 Vib (Bot) 2 0.477002D+00 -0.321480 -0.740235 Vib (Bot) 3 0.354015D+00 -0.450978 -1.038416 Vib (Bot) 4 0.252873D+00 -0.597098 -1.374870 Vib (V=0) 0.200036D+01 0.301108 0.693328 Vib (V=0) 1 0.131291D+01 0.118236 0.272249 Vib (V=0) 2 0.119104D+01 0.075925 0.174823 Vib (V=0) 3 0.111264D+01 0.046354 0.106735 Vib (V=0) 4 0.106031D+01 0.025432 0.058559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369440D+08 7.567544 17.424914 Rotational 0.572789D+05 4.757994 10.955687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000639767 2 6 0.000000000 0.000000000 -0.000226461 3 1 0.000014178 0.000000000 0.000007089 4 1 -0.000014178 -0.000000000 0.000007089 5 17 0.000346171 0.000000000 -0.000213742 6 17 -0.000346171 -0.000000000 -0.000213742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639767 RMS 0.000209779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406744 RMS 0.000158539 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 0.61723 R2 0.02770 0.22769 R3 0.02770 0.02880 0.22769 R4 0.00421 -0.00064 -0.00047 0.36409 R5 0.00421 -0.00047 -0.00064 0.00146 0.36409 A1 0.01320 0.02753 -0.04300 -0.00549 0.00548 A2 0.01320 -0.04300 0.02753 0.00548 -0.00549 A3 -0.02641 0.01546 0.01546 0.00001 0.00001 A4 0.01142 -0.00303 0.00515 0.00592 -0.01040 A5 0.01142 0.00515 -0.00303 -0.01040 0.00592 A6 -0.02284 -0.00212 -0.00212 0.00448 0.00448 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 0.13691 A2 -0.06381 0.13691 A3 -0.07310 -0.07310 0.14619 A4 -0.00420 0.00593 -0.00173 0.07637 A5 0.00593 -0.00420 -0.00173 -0.04226 0.07637 A6 -0.00173 -0.00173 0.00346 -0.03411 -0.03411 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 0.06821 D1 0.00000 0.02723 D2 -0.00000 0.01289 0.03468 D3 0.00000 0.00106 -0.02073 0.03468 D4 -0.00000 -0.01327 0.00106 0.01289 0.02723 ITU= 0 Eigenvalues --- 0.02790 0.03398 0.06193 0.10042 0.11649 Eigenvalues --- 0.12907 0.20004 0.26947 0.27052 0.36479 Eigenvalues --- 0.36571 0.62524 Angle between quadratic step and forces= 11.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051718 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.74D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49732 -0.00021 0.00000 -0.00051 -0.00051 2.49681 R2 3.28875 0.00041 0.00000 0.00166 0.00166 3.29041 R3 3.28875 0.00041 0.00000 0.00166 0.00166 3.29041 R4 2.04218 0.00002 0.00000 0.00005 0.00005 2.04223 R5 2.04218 0.00002 0.00000 0.00005 0.00005 2.04223 A1 2.14585 -0.00001 0.00000 0.00010 0.00010 2.14596 A2 2.14585 -0.00001 0.00000 0.00010 0.00010 2.14596 A3 1.99148 0.00002 0.00000 -0.00021 -0.00021 1.99127 A4 2.10228 -0.00000 0.00000 0.00001 0.00001 2.10229 A5 2.10228 -0.00000 0.00000 0.00001 0.00001 2.10229 A6 2.07863 0.00000 0.00000 -0.00002 -0.00002 2.07860 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 0.000407 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-7.266292D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3215 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.7403 -DE/DX = 0.0004 ! ! R3 R(1,6) 1.7403 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.0807 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.9483 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.9483 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.1034 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4517 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.4517 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.0967 -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 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.543482D+00 0.138139D+01 0.460784D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.543482D+00 0.138139D+01 0.460784D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.509352D+02 0.754781D+01 0.839807D+01 aniso 0.259660D+02 0.384776D+01 0.428121D+01 xx 0.581227D+02 0.861290D+01 0.958315D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.337033D+02 0.499431D+01 0.555692D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.609795D+02 0.903622D+01 0.100542D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.02837892 6 0.00000000 0.00000000 2.52569532 1 1.76047361 -0.00000000 3.56069378 1 -1.76047361 0.00000000 3.56069378 17 2.75978963 -0.00000000 -1.76031190 17 -2.75978963 0.00000000 -1.76031190 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.543482D+00 0.138139D+01 0.460784D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.543482D+00 0.138139D+01 0.460784D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.509352D+02 0.754781D+01 0.839807D+01 aniso 0.259660D+02 0.384776D+01 0.428121D+01 xx 0.581227D+02 0.861290D+01 0.958315D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.337033D+02 0.499431D+01 0.555692D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.609795D+02 0.903622D+01 0.100542D+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 geminal-1,2-dichloroethylene\\0,1\C,0.,0.,0.0150 174764\C,0.,0.,1.336540407\H,0.9316025122,0.,1.8842380022\H,-0.9316025 122,0.,1.8842380022\Cl,1.4604177811,0.,-0.9315169439\Cl,-1.4604177811, 0.,-0.9315169439\\Version=ES64L-G16RevC.01\State=1-A1\HF=-997.8636359\ RMSD=8.235e-10\RMSF=2.098e-04\ZeroPoint=0.0334735\Thermal=0.0377606\ET ot=-997.8258753\HTot=-997.8249312\GTot=-997.8576136\Dipole=0.,0.,0.543 4824\DipoleDeriv=1.4552093,0.,0.,0.,-0.1079216,0.,0.,0.,0.87871,-0.239 3931,0.,0.,0.,-0.2284224,0.,0.,0.,-0.4690235,0.0161131,0.,-0.0288285,0 .,0.1611763,0.,-0.0306997,0.,0.0651324,0.0161131,0.,0.0288285,0.,0.161 1763,0.,0.0306997,0.,0.0651324,-0.6240212,0.,0.3034839,0.,0.0069957,0. ,0.2379006,0.,-0.2699756,-0.6240212,0.,-0.3034839,0.,0.0069957,0.,-0.2 379006,0.,-0.2699756\Polar=58.122745,0.,33.7032628,0.,0.,60.9794613\Qu adrupole=0.0395964,-1.8076834,1.768087,0.,0.,0.\PG=C02V [C2(C1C1),SGV( H2Cl2)]\NImag=0\\0.31090664,0.,0.09158333,0.,0.,0.72802188,-0.08530571 ,0.,0.,0.66212055,0.,-0.04929052,0.,0.,0.09703120,0.,0.,-0.53935232,0. ,0.,0.83652192,0.00064835,0.,0.00250797,-0.27318571,0.,-0.12923342,0.2 8305661,0.,0.00439958,0.,0.,-0.03077266,0.,0.,0.02065094,-0.02596173,0 .,-0.01376902,-0.12259406,0.,-0.12623940,0.13712501,0.,0.13204558,0.00 064835,0.,-0.00250797,-0.27318571,0.,0.12923342,-0.01324742,0.,0.01276 944,0.28305661,0.,0.00439958,0.,0.,-0.03077266,0.,0.,0.00265318,0.,0., 0.02065094,0.02596173,0.,-0.01376902,0.12259406,0.,-0.12623940,-0.0127 6944,0.,0.01078794,-0.13712501,0.,0.13204558,-0.11344882,0.,0.06690685 ,-0.01522171,0.,0.01599217,0.00062490,0.,-0.00032058,0.00210327,0.,0.0 0101807,0.16869710,0.,-0.02554599,0.,0.,0.00690232,0.,0.,-0.00420930,0 .,0.,0.00727827,0.,0.,0.01138838,0.05242460,0.,-0.08056576,0.03793986, 0.,-0.02234540,0.00155951,0.,0.00080426,-0.00081036,0.,-0.00362935,-0. 08735506,0.,0.09855876,-0.11344882,0.,-0.06690685,-0.01522171,0.,-0.01 599217,0.00210327,0.,-0.00101807,0.00062490,0.,0.00032058,-0.04275474, 0.,-0.00375855,0.16869710,0.,-0.02554599,0.,0.,0.00690232,0.,0.,0.0072 7827,0.,0.,-0.00420930,0.,0.,0.00418632,0.,0.,0.01138838,-0.05242460,0 .,-0.08056576,-0.03793986,0.,-0.02234540,0.00081036,0.,-0.00362935,-0. 00155951,0.,0.00080426,0.00375855,0.,0.00717750,0.08735506,0.,0.098558 76\\0.,0.,-0.00063977,0.,0.,0.00022646,-0.00001418,0.,-0.00000709,0.00 001418,0.,-0.00000709,-0.00034617,0.,0.00021374,0.00034617,0.,0.000213 74\\\@ The archive entry for this job was punched. IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:10:21 2026.