Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417780/Gau-29476.inp" -scrdir="/scratch/webmo-13362/417780/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29477. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C3H2Cl2 (R)-1,3-dichloroallene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 Cl 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 1 D3 0 Cl 5 B6 4 A5 1 D4 0 Variables: B1 1.08693 B2 1.73232 B3 1.32098 B4 1.32098 B5 1.08693 B6 1.73232 A1 119.3627 A2 124.57694 A3 155.50546 A4 124.57694 A5 116.03019 D1 177.91933 D2 -179.32408 D3 136.54706 D4 -45.471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.7323 estimate D2E/DX2 ! ! R3 R(1,4) 1.321 estimate D2E/DX2 ! ! R4 R(4,5) 1.321 estimate D2E/DX2 ! ! R5 R(5,6) 1.0869 estimate D2E/DX2 ! ! R6 R(5,7) 1.7323 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3627 estimate D2E/DX2 ! ! A2 A(2,1,4) 124.5769 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.0302 estimate D2E/DX2 ! ! A4 A(4,5,6) 124.5769 estimate D2E/DX2 ! ! A5 A(4,5,7) 116.0302 estimate D2E/DX2 ! ! A6 A(6,5,7) 119.3627 estimate D2E/DX2 ! ! A7 L(1,4,5,3,-1) 179.7133 estimate D2E/DX2 ! ! A8 L(1,4,5,3,-2) 180.4818 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -87.0997 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 91.0498 estimate D2E/DX2 ! ! D3 D(3,1,5,6) 91.0498 estimate D2E/DX2 ! ! D4 D(3,1,5,7) -90.8007 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= 28 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 1 0 0.000000 0.000000 1.086934 3 17 0 1.509770 0.000000 -0.849417 4 6 0 -1.086930 -0.039489 -0.749671 5 6 0 -2.170199 -0.072379 -1.504939 6 1 0 -2.674792 -0.981910 -1.820480 7 17 0 -2.827165 1.464801 -1.959239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086934 0.000000 3 Cl 1.732315 2.455374 0.000000 4 C 1.320978 2.134501 2.598915 0.000000 5 C 2.641939 3.381243 3.738599 1.320978 0.000000 6 H 3.381243 4.070837 4.406549 2.134501 1.086934 7 Cl 3.738599 4.406549 4.710239 2.598915 1.732315 6 7 6 H 0.000000 7 Cl 2.455374 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622417 1.165143 0.664494 2 1 0 -1.457049 1.421245 1.311972 3 17 0 0.000000 2.355120 -0.429795 4 6 0 -0.000000 0.000000 0.669192 5 6 0 0.622417 -1.165143 0.664494 6 1 0 1.457049 -1.421245 1.311972 7 17 0 -0.000000 -2.355120 -0.429795 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3067008 1.1534503 1.1035710 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 223.4866392048 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.35D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1035.83669948 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56065-101.56065 -10.27397 -10.27396 -10.23083 Alpha occ. eigenvalues -- -9.47751 -9.47751 -7.24168 -7.24168 -7.23162 Alpha occ. eigenvalues -- -7.23161 -7.23117 -7.23117 -0.89743 -0.88096 Alpha occ. eigenvalues -- -0.76990 -0.69226 -0.55648 -0.50951 -0.46959 Alpha occ. eigenvalues -- -0.46214 -0.37639 -0.37577 -0.32693 -0.32302 Alpha occ. eigenvalues -- -0.26754 -0.26750 Alpha virt. eigenvalues -- -0.03455 -0.03362 0.04577 0.05890 0.15905 Alpha virt. eigenvalues -- 0.15963 0.23952 0.30595 0.36675 0.38377 Alpha virt. eigenvalues -- 0.40481 0.42713 0.43110 0.43653 0.44518 Alpha virt. eigenvalues -- 0.47070 0.47350 0.54357 0.54571 0.61312 Alpha virt. eigenvalues -- 0.61622 0.73157 0.74393 0.79085 0.80691 Alpha virt. eigenvalues -- 0.81800 0.84004 0.84516 0.85061 0.86329 Alpha virt. eigenvalues -- 0.88005 0.90224 0.91082 0.97620 1.03079 Alpha virt. eigenvalues -- 1.05981 1.08300 1.09598 1.22223 1.23142 Alpha virt. eigenvalues -- 1.51317 1.56496 1.57150 1.67553 1.72339 Alpha virt. eigenvalues -- 1.92881 2.03889 2.03996 2.05852 2.11329 Alpha virt. eigenvalues -- 2.21734 2.40296 2.75009 2.75787 3.16482 Alpha virt. eigenvalues -- 4.01400 4.08300 4.28367 4.32607 4.53046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.501891 0.350870 0.234857 0.546480 -0.202644 0.002295 2 H 0.350870 0.494474 -0.043836 -0.020070 0.002295 -0.000032 3 Cl 0.234857 -0.043836 16.883295 -0.087398 -0.001716 0.000037 4 C 0.546480 -0.020070 -0.087398 4.718723 0.546480 -0.020070 5 C -0.202644 0.002295 -0.001716 0.546480 5.501891 0.350870 6 H 0.002295 -0.000032 0.000037 -0.020070 0.350870 0.494474 7 Cl -0.001716 0.000037 0.000612 -0.087398 0.234857 -0.043836 7 1 C -0.001716 2 H 0.000037 3 Cl 0.000612 4 C -0.087398 5 C 0.234857 6 H -0.043836 7 Cl 16.883295 Mulliken charges: 1 1 C -0.432034 2 H 0.216261 3 Cl 0.014148 4 C 0.403251 5 C -0.432034 6 H 0.216261 7 Cl 0.014148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.215774 3 Cl 0.014148 4 C 0.403251 5 C -0.215774 7 Cl 0.014148 Electronic spatial extent (au): = 933.9955 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.6691 Tot= 1.6691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7893 YY= -44.7642 ZZ= -40.4609 XY= -2.3151 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8822 YY= -3.0928 ZZ= 1.2106 XY= -2.3151 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.3945 XYY= 0.0000 XXY= 0.0000 XXZ= 3.1485 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.1696 XYZ= -6.3041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.5024 YYYY= -990.4597 ZZZZ= -124.8835 XXXY= 24.3553 XXXZ= 0.0000 YYYX= 37.4691 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -171.8736 XXZZ= -28.9006 YYZZ= -172.5774 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.6367 N-N= 2.234866392048D+02 E-N=-2.901487291394D+03 KE= 1.031902533601D+03 Symmetry A KE= 5.318780045752D+02 Symmetry B KE= 5.000245290263D+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 -0.030022575 -0.003219639 -0.020812382 2 1 0.004668370 0.001243278 -0.002186475 3 17 0.018121823 0.000736493 0.003427328 4 6 -0.006210866 -0.011195092 0.009494811 5 6 0.028805091 0.001025122 0.022673602 6 1 -0.001555149 0.004368307 -0.002572838 7 17 -0.013806694 0.007041531 -0.010024046 ------------------------------------------------------------------- Cartesian Forces: Max 0.030022575 RMS 0.013240321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022751021 RMS 0.012118189 Search for a local minimum. Step number 1 out of a maximum of 28 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 0.35169 R2 0.00000 0.32266 R3 0.00000 0.00000 0.61688 R4 0.00000 0.00000 0.00000 0.61688 R5 0.00000 0.00000 0.00000 0.00000 0.35169 R6 0.00000 0.00000 0.00000 0.00000 0.00000 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 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 R6 A1 A2 A3 A4 R6 0.32266 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A5 A6 A7 A8 D1 A5 0.25000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.03134 A8 0.00000 0.00000 0.00000 0.03134 D1 0.00000 0.00000 0.00000 0.00000 0.00230 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 D2 D3 D4 D2 0.00230 D3 0.00000 0.00230 D4 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00235 0.00235 0.03135 0.03136 Eigenvalues --- 0.16000 0.16000 0.22001 0.22001 0.32266 Eigenvalues --- 0.32266 0.35169 0.35169 0.61688 0.61688 RFO step: Lambda=-9.98981995D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08049323 RMS(Int)= 0.00531173 Iteration 2 RMS(Cart)= 0.00603422 RMS(Int)= 0.00175922 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00175914 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00175914 ClnCor: largest displacement from symmetrization is 5.61D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 -0.00219 0.00000 -0.00605 -0.00605 2.04796 R2 3.27360 0.01411 0.00000 0.04243 0.04243 3.31603 R3 2.49629 -0.01709 0.00000 -0.02727 -0.02754 2.46875 R4 2.49629 -0.01710 0.00000 -0.02727 -0.02754 2.46875 R5 2.05401 -0.00219 0.00000 -0.00605 -0.00605 2.04796 R6 3.27360 0.01411 0.00000 0.04243 0.04243 3.31603 A1 2.08327 -0.01618 0.00000 -0.07619 -0.07917 2.00410 A2 2.17428 -0.00650 0.00000 -0.01927 -0.02373 2.15055 A3 2.02511 0.02275 0.00000 0.09992 0.09829 2.12340 A4 2.17428 -0.00650 0.00000 -0.01923 -0.02373 2.15055 A5 2.02511 0.02275 0.00000 0.09994 0.09829 2.12340 A6 2.08327 -0.01618 0.00000 -0.07615 -0.07917 2.00410 A7 3.13659 0.00044 0.00000 0.00937 0.00576 3.14235 A8 3.15000 -0.00027 0.00000 -0.00567 -0.00962 3.14038 D1 -1.52018 -0.00209 0.00000 -0.16243 -0.16297 -1.68315 D2 1.58912 -0.00020 0.00000 -0.01640 -0.01668 1.57244 D3 1.58912 -0.00020 0.00000 -0.01638 -0.01668 1.57244 D4 -1.58477 0.00169 0.00000 0.12966 0.12961 -1.45516 Item Value Threshold Converged? Maximum Force 0.022751 0.000450 NO RMS Force 0.012118 0.000300 NO Maximum Displacement 0.149113 0.001800 NO RMS Displacement 0.080997 0.001200 NO Predicted change in Energy=-5.458223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005270 -0.057502 -0.032968 2 1 0 0.013379 -0.004268 1.049428 3 17 0 1.588677 0.013074 -0.785990 4 6 0 -1.092126 -0.048855 -0.741727 5 6 0 -2.190038 -0.041139 -1.449698 6 1 0 -2.669033 -0.943145 -1.812232 7 17 0 -2.904399 1.454742 -2.025224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083735 0.000000 3 Cl 1.754766 2.418807 0.000000 4 C 1.306404 2.105319 2.681884 0.000000 5 C 2.612808 3.331973 3.836944 1.306404 0.000000 6 H 3.331973 4.033104 4.482815 2.105319 1.083735 7 Cl 3.836944 4.482815 4.878713 2.681884 1.754766 6 7 6 H 0.000000 7 Cl 2.418807 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.306404 0.679815 2 1 0 -0.676233 1.899787 1.284039 3 17 0 0.993104 2.228050 -0.435317 4 6 0 -0.000000 0.000000 0.679152 5 6 0 -0.000000 -1.306404 0.679815 6 1 0 0.676233 -1.899787 1.284039 7 17 0 -0.993104 -2.228050 -0.435317 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7676516 1.0860920 1.0344142 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 220.0739432297 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.19D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.977272 -0.000000 -0.000000 0.211988 Ang= 24.48 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1035.84177824 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0038 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 -0.007024894 0.006310929 -0.004925593 2 1 0.002820248 -0.002256892 0.000954301 3 17 0.002155429 -0.002100051 0.002032197 4 6 -0.001347458 -0.002428794 0.002059916 5 6 0.010632671 0.000192093 -0.000589768 6 1 -0.003642191 0.000775340 0.000302237 7 17 -0.003593806 -0.000492625 0.000166711 ------------------------------------------------------------------- Cartesian Forces: Max 0.010632671 RMS 0.003736071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005720781 RMS 0.003045464 Search for a local minimum. Step number 2 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.08D-03 DEPred=-5.46D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.6019D-01 Trust test= 9.30D-01 RLast= 2.87D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35216 R2 -0.00096 0.32006 R3 0.00057 0.00589 0.60667 R4 0.00057 0.00589 -0.01022 0.60667 R5 0.00047 -0.00096 0.00057 0.00057 0.35216 R6 -0.00096 -0.00260 0.00589 0.00589 -0.00096 A1 0.00060 0.00364 -0.00680 -0.00680 0.00060 A2 0.00148 -0.00451 0.00407 0.00407 0.00148 A3 -0.00007 -0.01175 0.01829 0.01829 -0.00007 A4 0.00148 -0.00453 0.00409 0.00409 0.00148 A5 -0.00007 -0.01176 0.01832 0.01831 -0.00007 A6 0.00060 0.00362 -0.00678 -0.00678 0.00060 A7 -0.00047 0.00196 -0.00209 -0.00209 -0.00047 A8 0.00020 -0.00072 0.00072 0.00072 0.00020 D1 0.00204 -0.00860 0.00929 0.00929 0.00204 D2 -0.00011 0.00047 -0.00052 -0.00052 -0.00011 D3 -0.00011 0.00047 -0.00052 -0.00052 -0.00011 D4 -0.00225 0.00954 -0.01033 -0.01033 -0.00225 R6 A1 A2 A3 A4 R6 0.32006 A1 0.00364 0.15558 A2 -0.00451 0.00346 0.16425 A3 -0.01175 0.01259 -0.00403 0.21904 A4 -0.00453 0.00348 0.00426 -0.00406 0.16427 A5 -0.01176 0.01261 -0.00402 -0.03099 -0.00405 A6 0.00362 -0.00441 0.00347 0.01257 0.00349 A7 0.00196 -0.00165 -0.00120 0.00262 -0.00120 A8 -0.00072 0.00059 0.00055 -0.00083 0.00055 D1 -0.00860 0.00731 0.00509 -0.01176 0.00510 D2 0.00047 -0.00041 -0.00025 0.00068 -0.00025 D3 0.00047 -0.00041 -0.00025 0.00068 -0.00025 D4 0.00954 -0.00813 -0.00560 0.01312 -0.00561 A5 A6 A7 A8 D1 A5 0.21899 A6 0.01258 0.15561 A7 0.00262 -0.00166 0.03162 A8 -0.00083 0.00059 -0.00014 0.03141 D1 -0.01175 0.00732 -0.00114 0.00059 0.00702 D2 0.00068 -0.00041 0.00005 -0.00003 -0.00022 D3 0.00068 -0.00041 0.00005 -0.00003 -0.00022 D4 0.01311 -0.00814 0.00125 -0.00065 -0.00515 D2 D3 D4 D2 0.00231 D3 0.00001 0.00231 D4 0.00024 0.00024 0.00793 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00278 0.00401 0.03141 0.03158 Eigenvalues --- 0.13582 0.16000 0.18894 0.22014 0.32070 Eigenvalues --- 0.32266 0.35169 0.35285 0.60018 0.61688 RFO step: Lambda=-7.87503819D-03 EMin= 2.28499955D-03 Quartic linear search produced a step of 0.03734. Iteration 1 RMS(Cart)= 0.13578948 RMS(Int)= 0.11222828 Iteration 2 RMS(Cart)= 0.07117436 RMS(Int)= 0.04706224 Iteration 3 RMS(Cart)= 0.04481312 RMS(Int)= 0.02020725 Iteration 4 RMS(Cart)= 0.00174854 RMS(Int)= 0.02012452 Iteration 5 RMS(Cart)= 0.00002977 RMS(Int)= 0.02012450 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.02012450 ClnCor: largest displacement from symmetrization is 2.54D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04796 0.00086 -0.00023 -0.00311 -0.00334 2.04463 R2 3.31603 0.00099 0.00158 0.04416 0.04574 3.36177 R3 2.46875 -0.00279 -0.00103 -0.03189 -0.03088 2.43787 R4 2.46875 -0.00279 -0.00103 -0.03189 -0.03088 2.43787 R5 2.04796 0.00086 -0.00023 -0.00311 -0.00334 2.04463 R6 3.31603 0.00099 0.00158 0.04416 0.04574 3.36177 A1 2.00410 -0.00495 -0.00296 -0.08534 -0.12307 1.88103 A2 2.15055 0.00102 -0.00089 0.00644 -0.02232 2.12823 A3 2.12340 0.00445 0.00367 0.12759 0.09131 2.21470 A4 2.15055 0.00103 -0.00089 0.00684 -0.02232 2.12823 A5 2.12340 0.00447 0.00367 0.12785 0.09131 2.21470 A6 2.00410 -0.00494 -0.00296 -0.08493 -0.12307 1.88103 A7 3.14235 -0.00121 0.00022 -0.02586 -0.00387 3.13848 A8 3.14038 0.00060 -0.00036 0.00694 0.01082 3.15120 D1 -1.68315 0.00470 -0.00609 0.47250 0.46463 -1.21852 D2 1.57244 -0.00051 -0.00062 -0.05852 -0.05488 1.51755 D3 1.57244 -0.00051 -0.00062 -0.05913 -0.05488 1.51755 D4 -1.45516 -0.00572 0.00484 -0.59015 -0.57440 -2.02956 Item Value Threshold Converged? Maximum Force 0.005721 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.524519 0.001800 NO RMS Displacement 0.230949 0.001200 NO Predicted change in Energy=-6.365574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022107 0.090631 -0.090513 2 1 0 -0.019420 -0.047295 0.981826 3 17 0 1.696000 -0.210212 -0.612346 4 6 0 -1.037404 0.049782 -0.825384 5 6 0 -2.093964 0.014250 -1.564764 6 1 0 -2.638363 -0.903954 -1.741375 7 17 0 -3.181963 1.371169 -1.938614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081970 0.000000 3 Cl 1.778970 2.347465 0.000000 4 C 1.290065 2.076469 2.753994 0.000000 5 C 2.580118 3.285216 3.914245 1.290065 0.000000 6 H 3.285216 3.874087 4.532404 2.076469 1.081970 7 Cl 3.914245 4.532404 5.296629 2.753994 1.778970 6 7 6 H 0.000000 7 Cl 2.347465 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.290059 0.445089 2 1 0 -0.524646 1.864641 1.196928 3 17 0 1.209829 2.355819 -0.306711 4 6 0 0.000000 -0.000000 0.448875 5 6 0 -0.000000 -1.290059 0.445089 6 1 0 0.524646 -1.864641 1.196928 7 17 0 -1.209829 -2.355819 -0.306711 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2971210 0.9393347 0.9298389 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 215.8819159707 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.04D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999675 0.000000 0.000000 0.025512 Ang= 2.92 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1035.83360056 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0038 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 0.021203201 -0.023002841 0.015205398 2 1 -0.002844035 0.007649050 0.003956881 3 17 -0.006377824 0.008410714 -0.004607986 4 6 0.006918648 0.012470869 -0.010576827 5 6 -0.034414304 -0.000810187 0.004990971 6 1 0.004330306 -0.004970046 -0.006229005 7 17 0.011184010 0.000252440 -0.002739432 ------------------------------------------------------------------- Cartesian Forces: Max 0.034414304 RMS 0.012276357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018178266 RMS 0.009716579 Search for a local minimum. Step number 3 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.18D-03 DEPred=-6.37D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.78D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35213 R2 -0.00192 0.32056 R3 0.00275 0.00284 0.61802 R4 0.00275 0.00284 0.00113 0.61800 R5 0.00043 -0.00192 0.00275 0.00275 0.35213 R6 -0.00192 -0.00210 0.00284 0.00285 -0.00192 A1 0.00353 0.00530 -0.00495 -0.00496 0.00353 A2 0.00184 -0.00507 0.00608 0.00608 0.00184 A3 -0.00074 -0.00808 0.00849 0.00849 -0.00074 A4 0.00187 -0.00518 0.00636 0.00636 0.00187 A5 -0.00071 -0.00818 0.00873 0.00873 -0.00071 A6 0.00356 0.00519 -0.00466 -0.00466 0.00356 A7 0.00015 0.00012 0.00339 0.00339 0.00015 A8 -0.00041 0.00042 -0.00313 -0.00313 -0.00041 D1 0.00052 -0.00472 -0.00269 -0.00269 0.00052 D2 0.00009 -0.00007 0.00112 0.00112 0.00009 D3 0.00010 -0.00010 0.00120 0.00120 0.00010 D4 -0.00033 0.00455 0.00502 0.00501 -0.00033 R6 A1 A2 A3 A4 R6 0.32056 A1 0.00530 0.14124 A2 -0.00507 0.00396 0.16460 A3 -0.00809 0.00403 -0.00570 0.22419 A4 -0.00518 0.00414 0.00466 -0.00588 0.16472 A5 -0.00818 0.00418 -0.00565 -0.02597 -0.00583 A6 0.00519 -0.01857 0.00401 0.00383 0.00420 A7 0.00012 0.00168 -0.00025 -0.00096 -0.00015 A8 0.00042 -0.00079 -0.00013 0.00214 -0.00021 D1 -0.00472 0.00092 0.00301 -0.00353 0.00279 D2 -0.00007 0.00056 0.00003 -0.00041 0.00006 D3 -0.00010 0.00062 0.00004 -0.00045 0.00008 D4 0.00455 0.00026 -0.00294 0.00267 -0.00265 A5 A6 A7 A8 D1 A5 0.22387 A6 0.00399 0.14163 A7 -0.00087 0.00178 0.03386 A8 0.00208 -0.00087 -0.00188 0.03268 D1 -0.00372 0.00068 -0.00619 0.00443 0.01832 D2 -0.00038 0.00060 0.00073 -0.00055 -0.00174 D3 -0.00043 0.00065 0.00076 -0.00058 -0.00181 D4 0.00291 0.00057 0.00769 -0.00556 -0.01957 D2 D3 D4 D2 0.00251 D3 0.00022 0.00253 D4 0.00218 0.00227 0.02631 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00699 0.02614 0.03239 0.05492 Eigenvalues --- 0.12591 0.16000 0.19669 0.22181 0.32050 Eigenvalues --- 0.32266 0.35169 0.35302 0.61688 0.62047 RFO step: Lambda=-2.07373307D-04 EMin= 2.36619854D-03 Quartic linear search produced a step of -0.76821. Iteration 1 RMS(Cart)= 0.10399117 RMS(Int)= 0.06999970 Iteration 2 RMS(Cart)= 0.06776634 RMS(Int)= 0.01069646 Iteration 3 RMS(Cart)= 0.01212383 RMS(Int)= 0.00296578 Iteration 4 RMS(Cart)= 0.00010156 RMS(Int)= 0.00296400 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00296400 ClnCor: largest displacement from symmetrization is 1.08D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04463 0.00306 0.00256 0.00401 0.00658 2.05120 R2 3.36177 -0.00608 -0.03514 -0.00051 -0.03565 3.32611 R3 2.43787 0.01792 0.02372 0.00202 0.02519 2.46306 R4 2.43787 0.01791 0.02372 0.00201 0.02519 2.46306 R5 2.04463 0.00306 0.00256 0.00401 0.00658 2.05120 R6 3.36177 -0.00607 -0.03514 -0.00051 -0.03565 3.32611 A1 1.88103 0.00861 0.09455 -0.01753 0.08233 1.96335 A2 2.12823 0.00458 0.01715 0.01101 0.03134 2.15957 A3 2.21470 -0.00858 -0.07014 0.00827 -0.05444 2.16026 A4 2.12823 0.00498 0.01715 0.01142 0.03134 2.15957 A5 2.21470 -0.00824 -0.07014 0.00848 -0.05444 2.16026 A6 1.88103 0.00903 0.09455 -0.01710 0.08233 1.96335 A7 3.13848 0.00710 0.00297 0.02134 0.02064 3.15913 A8 3.15120 -0.00590 -0.00831 -0.02768 -0.04217 3.10904 D1 -1.21852 -0.01406 -0.35694 0.05724 -0.30373 -1.52225 D2 1.51755 0.00200 0.04216 0.04638 0.09123 1.60878 D3 1.51755 0.00212 0.04216 0.05237 0.09123 1.60878 D4 -2.02956 0.01818 0.44126 0.04152 0.48619 -1.54337 Item Value Threshold Converged? Maximum Force 0.018178 0.000450 NO RMS Force 0.009717 0.000300 NO Maximum Displacement 0.374188 0.001800 NO RMS Displacement 0.174799 0.001200 NO Predicted change in Energy=-4.490741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012453 -0.029410 -0.049545 2 1 0 0.015487 -0.046684 1.035763 3 17 0 1.636783 -0.021352 -0.727376 4 6 0 -1.073498 -0.015277 -0.770206 5 6 0 -2.171968 -0.023712 -1.471727 6 1 0 -2.687374 -0.929990 -1.773749 7 17 0 -2.983951 1.432486 -2.035764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085449 0.000000 3 Cl 1.760104 2.395392 0.000000 4 C 1.303396 2.109122 2.710626 0.000000 5 C 2.606594 3.327611 3.880805 1.303396 0.000000 6 H 3.327611 3.997380 4.540799 2.109122 1.085449 7 Cl 3.880805 4.540799 5.017640 2.710626 1.760104 6 7 6 H 0.000000 7 Cl 2.395392 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.303297 0.633745 2 1 0 -0.626290 1.898031 1.291204 3 17 0 1.014174 2.294696 -0.408630 4 6 0 0.000000 0.000000 0.617680 5 6 0 -0.000000 -1.303297 0.633745 6 1 0 0.626290 -1.898031 1.291204 7 17 0 -1.014174 -2.294696 -0.408630 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0731529 1.0334561 0.9935410 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 218.3698033922 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.15D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000987 Ang= -0.11 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999646 -0.000000 -0.000000 -0.026609 Ang= -3.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1035.84264603 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 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 0.000513880 0.000299032 0.000454267 2 1 -0.000065477 0.000804924 -0.000239917 3 17 -0.001360135 -0.000724580 -0.000107957 4 6 0.000118600 0.000213777 -0.000181309 5 6 -0.000405036 -0.000102840 -0.000620663 6 1 0.000597562 0.000154158 -0.000573503 7 17 0.000600606 -0.000644472 0.001269081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360135 RMS 0.000593822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334208 RMS 0.000852987 Search for a local minimum. Step number 4 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 DE= -8.68D-04 DEPred=-4.49D-04 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.2978D-01 Trust test= 1.93D+00 RLast= 2.10D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35203 R2 -0.00111 0.32427 R3 0.00234 0.00275 0.61242 R4 0.00234 0.00275 -0.00446 0.61242 R5 0.00033 -0.00111 0.00234 0.00234 0.35203 R6 -0.00111 0.00161 0.00275 0.00275 -0.00111 A1 0.00313 -0.00125 -0.00510 -0.00510 0.00313 A2 0.00140 -0.00694 0.00784 0.00783 0.00140 A3 0.00068 -0.00665 0.01672 0.01673 0.00068 A4 0.00145 -0.00687 0.00786 0.00785 0.00145 A5 0.00073 -0.00657 0.01672 0.01672 0.00073 A6 0.00318 -0.00117 -0.00507 -0.00508 0.00318 A7 0.00030 0.00139 0.00122 0.00122 0.00030 A8 -0.00049 0.00030 -0.00281 -0.00281 -0.00049 D1 0.00085 -0.00162 -0.00262 -0.00262 0.00085 D2 0.00026 0.00134 -0.00057 -0.00057 0.00026 D3 0.00027 0.00136 -0.00056 -0.00056 0.00027 D4 -0.00032 0.00431 0.00149 0.00148 -0.00032 R6 A1 A2 A3 A4 R6 0.32426 A1 -0.00125 0.14896 A2 -0.00694 0.00816 0.16498 A3 -0.00665 0.00116 -0.00824 0.21454 A4 -0.00687 0.00803 0.00502 -0.00799 0.16506 A5 -0.00657 0.00101 -0.00821 -0.03521 -0.00796 A6 -0.00117 -0.01118 0.00820 0.00142 0.00807 A7 0.00140 -0.00093 -0.00028 0.00229 -0.00021 A8 0.00030 -0.00026 -0.00022 0.00175 -0.00029 D1 -0.00162 -0.00215 0.00143 0.00014 0.00134 D2 0.00134 -0.00192 -0.00018 0.00266 -0.00016 D3 0.00136 -0.00195 -0.00018 0.00273 -0.00015 D4 0.00432 -0.00173 -0.00179 0.00525 -0.00166 A5 A6 A7 A8 D1 A5 0.21504 A6 0.00128 0.14868 A7 0.00234 -0.00086 0.03352 A8 0.00168 -0.00034 -0.00179 0.03264 D1 0.00010 -0.00224 -0.00529 0.00418 0.02161 D2 0.00268 -0.00190 0.00058 -0.00051 -0.00053 D3 0.00275 -0.00193 0.00060 -0.00053 -0.00057 D4 0.00534 -0.00159 0.00647 -0.00523 -0.02040 D2 D3 D4 D2 0.00256 D3 0.00027 0.00257 D4 0.00105 0.00111 0.02486 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00259 0.02770 0.03112 0.05054 Eigenvalues --- 0.12879 0.16000 0.19274 0.22000 0.32266 Eigenvalues --- 0.32623 0.35169 0.35254 0.61029 0.61688 RFO step: Lambda=-7.31945933D-04 EMin= 2.30001096D-03 Quartic linear search produced a step of -0.10762. Iteration 1 RMS(Cart)= 0.10506474 RMS(Int)= 0.01507334 Iteration 2 RMS(Cart)= 0.01512001 RMS(Int)= 0.00015744 Iteration 3 RMS(Cart)= 0.00012273 RMS(Int)= 0.00009755 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009755 ClnCor: largest displacement from symmetrization is 8.52D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05120 -0.00025 -0.00035 0.00052 0.00017 2.05137 R2 3.32611 -0.00122 -0.00109 0.00132 0.00023 3.32635 R3 2.46306 -0.00070 0.00061 -0.00326 -0.00219 2.46087 R4 2.46306 -0.00071 0.00061 -0.00326 -0.00219 2.46087 R5 2.05120 -0.00025 -0.00035 0.00052 0.00017 2.05137 R6 3.32611 -0.00122 -0.00109 0.00132 0.00023 3.32635 A1 1.96335 0.00072 0.00439 -0.01417 -0.00963 1.95373 A2 2.15957 0.00060 -0.00097 0.00429 0.00566 2.16523 A3 2.16026 -0.00133 -0.00397 0.00988 0.00392 2.16418 A4 2.15957 0.00061 -0.00097 0.00431 0.00566 2.16523 A5 2.16026 -0.00133 -0.00397 0.00984 0.00392 2.16418 A6 1.96335 0.00073 0.00439 -0.01415 -0.00963 1.95373 A7 3.15913 -0.00070 -0.00181 -0.00814 -0.00454 3.15458 A8 3.10904 0.00038 0.00337 -0.00471 0.00258 3.11162 D1 -1.52225 -0.00053 -0.01732 -0.22303 -0.23953 -1.76177 D2 1.60878 -0.00084 -0.00391 -0.22566 -0.22844 1.38035 D3 1.60878 -0.00084 -0.00391 -0.22438 -0.22844 1.38035 D4 -1.54337 -0.00116 0.00949 -0.22701 -0.21735 -1.76072 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.258372 0.001800 NO RMS Displacement 0.118442 0.001200 NO Predicted change in Energy=-4.449664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010944 -0.014604 -0.049327 2 1 0 0.018356 0.079903 1.032066 3 17 0 1.636912 -0.158077 -0.708148 4 6 0 -1.070764 -0.010349 -0.774385 5 6 0 -2.162914 -0.024918 -1.483480 6 1 0 -2.618367 -0.927018 -1.879934 7 17 0 -3.067806 1.418295 -1.926997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085540 0.000000 3 Cl 1.760227 2.388452 0.000000 4 C 1.302236 2.111302 2.712511 0.000000 5 C 2.604335 3.331201 3.880406 1.302236 0.000000 6 H 3.331201 4.055360 4.480150 2.111302 1.085540 7 Cl 3.880406 4.480150 5.109296 2.712511 1.760227 6 7 6 H 0.000000 7 Cl 2.388452 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.302168 0.562767 2 1 0 -0.696704 1.904229 1.137677 3 17 0 1.120078 2.296008 -0.362493 4 6 0 0.000000 0.000000 0.549367 5 6 0 -0.000000 -1.302168 0.562767 6 1 0 0.696704 -1.904229 1.137677 7 17 0 -1.120078 -2.296008 -0.362493 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7678434 0.9999346 0.9773882 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 217.8942085299 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.14D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999870 -0.000000 -0.000000 0.016154 Ang= 1.85 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1035.84122970 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0038 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 0.002337729 0.000483325 0.002230944 2 1 -0.001087298 -0.004052698 0.000112094 3 17 -0.001023942 0.003082608 -0.001025745 4 6 0.000809196 0.001458576 -0.001237052 5 6 -0.002398954 -0.000593683 -0.002137347 6 1 -0.001513240 -0.000634775 0.003863458 7 17 0.002876509 0.000256647 -0.001806352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052698 RMS 0.002001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004627512 RMS 0.002105969 Search for a local minimum. Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 5 4 DE= 1.42D-03 DEPred=-4.45D-04 R=-3.18D+00 Trust test=-3.18D+00 RLast= 4.57D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35168 R2 -0.00126 0.32251 R3 0.00193 0.00098 0.61411 R4 0.00193 0.00099 -0.00277 0.61411 R5 -0.00001 -0.00126 0.00193 0.00193 0.35168 R6 -0.00126 -0.00015 0.00098 0.00099 -0.00126 A1 0.00325 -0.00085 -0.00310 -0.00310 0.00325 A2 0.00138 -0.00529 0.00847 0.00847 0.00138 A3 -0.00041 -0.00724 0.01134 0.01134 -0.00041 A4 0.00145 -0.00534 0.00857 0.00857 0.00145 A5 -0.00034 -0.00727 0.01142 0.01142 -0.00034 A6 0.00333 -0.00090 -0.00300 -0.00300 0.00333 A7 0.00024 0.00025 0.00151 0.00151 0.00024 A8 -0.00021 0.00079 -0.00234 -0.00234 -0.00021 D1 0.00037 -0.00214 -0.00117 -0.00116 0.00037 D2 -0.00001 0.00048 0.00059 0.00060 -0.00001 D3 0.00000 0.00047 0.00062 0.00063 0.00000 D4 -0.00038 0.00309 0.00238 0.00238 -0.00038 R6 A1 A2 A3 A4 R6 0.32250 A1 -0.00085 0.14961 A2 -0.00529 0.00749 0.16359 A3 -0.00724 0.00002 -0.00718 0.21552 A4 -0.00534 0.00743 0.00371 -0.00707 0.16383 A5 -0.00727 -0.00005 -0.00707 -0.03436 -0.00696 A6 -0.00090 -0.01045 0.00761 0.00013 0.00756 A7 0.00025 0.00003 0.00050 0.00061 0.00053 A8 0.00079 -0.00064 -0.00055 0.00274 -0.00060 D1 -0.00214 -0.00045 0.00127 -0.00344 0.00124 D2 0.00048 -0.00009 0.00016 0.00000 0.00015 D3 0.00047 -0.00010 0.00019 0.00003 0.00019 D4 0.00309 0.00026 -0.00092 0.00347 -0.00090 A5 A6 A7 A8 D1 A5 0.21575 A6 0.00006 0.14949 A7 0.00064 0.00007 0.03345 A8 0.00269 -0.00070 -0.00170 0.03248 D1 -0.00342 -0.00050 -0.00418 0.00400 0.02429 D2 0.00002 -0.00010 0.00157 -0.00093 0.00298 D3 0.00006 -0.00011 0.00158 -0.00095 0.00295 D4 0.00350 0.00029 0.00733 -0.00589 -0.01606 D2 D3 D4 D2 0.00692 D3 0.00462 0.00692 D4 0.00626 0.00629 0.03092 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01960 0.02732 0.03118 0.05168 Eigenvalues --- 0.13194 0.16000 0.19133 0.22000 0.32266 Eigenvalues --- 0.32278 0.35169 0.35196 0.61245 0.61688 RFO step: Lambda=-5.43630458D-05 EMin= 2.30418306D-03 Quartic linear search produced a step of -0.82653. Iteration 1 RMS(Cart)= 0.10012387 RMS(Int)= 0.00434904 Iteration 2 RMS(Cart)= 0.00471400 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 ClnCor: largest displacement from symmetrization is 9.38D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 -0.00025 -0.00014 -0.00088 -0.00102 2.05035 R2 3.32635 -0.00081 -0.00019 -0.00388 -0.00407 3.32228 R3 2.46087 0.00092 0.00181 -0.00029 0.00202 2.46289 R4 2.46087 0.00092 0.00181 -0.00030 0.00202 2.46289 R5 2.05137 -0.00025 -0.00014 -0.00088 -0.00102 2.05035 R6 3.32635 -0.00081 -0.00019 -0.00387 -0.00407 3.32228 A1 1.95373 0.00187 0.00796 0.00650 0.01445 1.96818 A2 2.16523 0.00009 -0.00468 0.00170 -0.00067 2.16456 A3 2.16418 -0.00196 -0.00324 -0.00819 -0.01373 2.15045 A4 2.16523 0.00008 -0.00468 0.00173 -0.00067 2.16456 A5 2.16418 -0.00196 -0.00324 -0.00819 -0.01373 2.15045 A6 1.95373 0.00187 0.00796 0.00653 0.01445 1.96818 A7 3.15458 0.00076 0.00375 -0.01318 -0.00364 3.15095 A8 3.11162 -0.00051 -0.00213 0.00843 0.01237 3.12398 D1 -1.76177 0.00312 0.19798 -0.00119 0.19790 -1.56387 D2 1.38035 0.00387 0.18881 0.00007 0.18949 1.56983 D3 1.38035 0.00387 0.18881 0.00040 0.18949 1.56983 D4 -1.76072 0.00463 0.17965 0.00166 0.18108 -1.57964 Item Value Threshold Converged? Maximum Force 0.004628 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.220443 0.001800 NO RMS Displacement 0.100771 0.001200 NO Predicted change in Energy=-8.776509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009167 -0.026382 -0.044553 2 1 0 0.018380 -0.022702 1.040403 3 17 0 1.624362 -0.041423 -0.738631 4 6 0 -1.077198 -0.021948 -0.764548 5 6 0 -2.170340 -0.029728 -1.474185 6 1 0 -2.678415 -0.932609 -1.796508 7 17 0 -2.981064 1.435374 -2.009936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085001 0.000000 3 Cl 1.758074 2.396767 0.000000 4 C 1.303305 2.111431 2.701755 0.000000 5 C 2.606552 3.333721 3.865352 1.303305 0.000000 6 H 3.333721 4.018544 4.519647 2.111431 1.085001 7 Cl 3.865352 4.519647 5.000710 2.701755 1.758074 6 7 6 H 0.000000 7 Cl 2.396767 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.303276 0.627206 2 1 0 -0.635708 1.906056 1.267330 3 17 0 1.041444 2.273141 -0.405065 4 6 0 -0.000000 0.000000 0.618511 5 6 0 -0.000000 -1.303276 0.627206 6 1 0 0.635708 -1.906056 1.267330 7 17 0 -1.041444 -2.273141 -0.405065 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0615117 1.0395816 1.0012817 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 218.7970907720 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.15D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.000000 0.000000 0.005886 Ang= 0.67 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999948 0.000000 0.000000 -0.010244 Ang= -1.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1035.84273816 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0038 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 -0.000113846 -0.000027978 -0.000382428 2 1 -0.000080285 0.000015025 -0.000019981 3 17 0.000015062 -0.000009560 0.000091487 4 6 -0.000077640 -0.000139946 0.000118691 5 6 0.000241497 0.000258069 0.000187283 6 1 0.000073405 -0.000027427 0.000030499 7 17 -0.000058193 -0.000068182 -0.000025551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382428 RMS 0.000136488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321192 RMS 0.000154680 Search for a local minimum. Step number 6 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 DE= -9.21D-05 DEPred=-8.78D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 3.5676D-01 2.4543D-01 Trust test= 1.05D+00 RLast= 8.18D-02 DXMaxT set to 2.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35180 R2 -0.00044 0.32010 R3 0.00250 0.00102 0.61469 R4 0.00250 0.00104 -0.00219 0.61469 R5 0.00011 -0.00044 0.00250 0.00250 0.35180 R6 -0.00044 -0.00256 0.00102 0.00104 -0.00044 A1 0.00200 -0.00011 -0.00611 -0.00611 0.00200 A2 0.00131 -0.00072 0.01127 0.01126 0.00131 A3 -0.00085 -0.00680 0.01028 0.01029 -0.00085 A4 0.00149 -0.00096 0.01153 0.01152 0.00149 A5 -0.00068 -0.00696 0.01055 0.01056 -0.00068 A6 0.00218 -0.00036 -0.00583 -0.00583 0.00218 A7 0.00106 0.00150 0.00343 0.00343 0.00106 A8 -0.00003 0.00122 -0.00182 -0.00183 -0.00003 D1 0.00046 -0.00156 -0.00079 -0.00078 0.00046 D2 -0.00020 0.00081 0.00040 0.00041 -0.00020 D3 -0.00015 0.00075 0.00047 0.00048 -0.00015 D4 -0.00081 0.00312 0.00166 0.00167 -0.00081 R6 A1 A2 A3 A4 R6 0.32008 A1 -0.00010 0.14964 A2 -0.00071 0.00572 0.15687 A3 -0.00681 -0.00029 -0.00600 0.21355 A4 -0.00095 0.00563 -0.00273 -0.00591 0.15768 A5 -0.00697 -0.00040 -0.00568 -0.03630 -0.00558 A6 -0.00035 -0.01046 0.00615 -0.00019 0.00606 A7 0.00150 -0.00128 0.00074 0.00211 0.00079 A8 0.00122 -0.00006 -0.00202 0.00457 -0.00212 D1 -0.00157 -0.00033 0.00060 -0.00267 0.00056 D2 0.00080 -0.00013 0.00054 -0.00073 0.00052 D3 0.00074 -0.00015 0.00065 -0.00070 0.00063 D4 0.00311 0.00005 0.00059 0.00124 0.00059 A5 A6 A7 A8 D1 A5 0.21385 A6 -0.00030 0.14945 A7 0.00220 -0.00122 0.03580 A8 0.00446 -0.00017 -0.00228 0.03157 D1 -0.00265 -0.00038 -0.00404 0.00391 0.02466 D2 -0.00069 -0.00015 0.00262 -0.00037 0.00308 D3 -0.00066 -0.00017 0.00264 -0.00040 0.00305 D4 0.00130 0.00006 0.00931 -0.00467 -0.01624 D2 D3 D4 D2 0.00702 D3 0.00472 0.00702 D4 0.00637 0.00639 0.03130 ITU= 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01927 0.02808 0.03122 0.05349 Eigenvalues --- 0.13103 0.16000 0.18129 0.22000 0.31840 Eigenvalues --- 0.32266 0.35169 0.35196 0.61426 0.61688 RFO step: Lambda=-1.59219543D-06 EMin= 2.30010931D-03 Quartic linear search produced a step of -0.03088. Iteration 1 RMS(Cart)= 0.00225246 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.09D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05035 -0.00002 0.00003 -0.00007 -0.00004 2.05031 R2 3.32228 -0.00002 0.00012 -0.00012 0.00000 3.32228 R3 2.46289 -0.00032 0.00001 -0.00055 -0.00061 2.46228 R4 2.46289 -0.00032 0.00001 -0.00055 -0.00061 2.46228 R5 2.05035 -0.00002 0.00003 -0.00007 -0.00004 2.05031 R6 3.32228 -0.00002 0.00012 -0.00012 0.00000 3.32228 A1 1.96818 -0.00004 -0.00015 -0.00011 -0.00025 1.96793 A2 2.16456 -0.00021 -0.00015 -0.00101 -0.00144 2.16312 A3 2.15045 0.00025 0.00030 0.00112 0.00169 2.15214 A4 2.16456 -0.00021 -0.00015 -0.00101 -0.00144 2.16312 A5 2.15045 0.00025 0.00030 0.00112 0.00169 2.15214 A6 1.96818 -0.00004 -0.00015 -0.00011 -0.00025 1.96793 A7 3.15095 0.00006 0.00025 0.00163 0.00122 3.15217 A8 3.12398 -0.00003 -0.00046 -0.00123 -0.00240 3.12159 D1 -1.56387 -0.00001 0.00129 -0.00141 -0.00035 -1.56422 D2 1.56983 -0.00001 0.00120 -0.00187 -0.00072 1.56912 D3 1.56983 -0.00001 0.00120 -0.00180 -0.00072 1.56912 D4 -1.57964 -0.00002 0.00112 -0.00226 -0.00108 -1.58073 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.005127 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-8.481528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009508 -0.026475 -0.045673 2 1 0 0.016986 -0.022916 1.039274 3 17 0 1.625976 -0.042735 -0.736754 4 6 0 -1.076465 -0.020626 -0.765669 5 6 0 -2.170109 -0.028603 -1.473940 6 1 0 -2.677039 -0.932425 -1.795353 7 17 0 -2.983777 1.434705 -2.010132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084978 0.000000 3 Cl 1.758075 2.396564 0.000000 4 C 1.302984 2.110323 2.702686 0.000000 5 C 2.605894 3.331615 3.867028 1.302984 0.000000 6 H 3.331615 4.014983 4.519747 2.110323 1.084978 7 Cl 3.867028 4.519747 5.005411 2.702686 1.758075 6 7 6 H 0.000000 7 Cl 2.396564 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.302947 0.625955 2 1 0 -0.636680 1.903854 1.266835 3 17 0 1.040406 2.276201 -0.404171 4 6 0 0.000000 0.000000 0.616112 5 6 0 0.000000 -1.302947 0.625955 6 1 0 0.636680 -1.903854 1.266835 7 17 0 -1.040406 -2.276201 -0.404171 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1156244 1.0379002 0.9999050 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 218.7550914282 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.15D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000404 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. 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) = -1035.84273916 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0038 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 0.000188392 0.000013486 -0.000008692 2 1 -0.000015751 -0.000002879 0.000023327 3 17 -0.000082282 -0.000003410 0.000033525 4 6 -0.000009021 -0.000016261 0.000013791 5 6 -0.000119765 0.000110213 -0.000096220 6 1 -0.000001437 -0.000028103 0.000002949 7 17 0.000039865 -0.000073046 0.000031320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188392 RMS 0.000065264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101764 RMS 0.000046459 Search for a local minimum. Step number 7 out of a maximum of 28 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 3 2 5 4 6 7 DE= -1.00D-06 DEPred=-8.48D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-03 DXNew= 4.1276D-01 1.3519D-02 Trust test= 1.18D+00 RLast= 4.51D-03 DXMaxT set to 2.45D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35273 R2 -0.00185 0.31935 R3 0.00865 -0.01784 0.64566 R4 0.00865 -0.01782 0.02877 0.64566 R5 0.00104 -0.00185 0.00865 0.00865 0.35273 R6 -0.00185 -0.00332 -0.01784 -0.01782 -0.00185 A1 0.00215 -0.00211 -0.00317 -0.00317 0.00215 A2 0.00254 -0.00739 0.01287 0.01285 0.00254 A3 -0.00336 0.00534 0.00657 0.00658 -0.00336 A4 0.00279 -0.00779 0.01310 0.01308 0.00279 A5 -0.00312 0.00508 0.00679 0.00681 -0.00312 A6 0.00241 -0.00253 -0.00292 -0.00292 0.00241 A7 0.00112 0.00399 -0.00085 -0.00084 0.00112 A8 0.00023 -0.00021 -0.00178 -0.00179 0.00023 D1 0.00063 -0.00263 -0.00018 -0.00017 0.00063 D2 -0.00004 -0.00010 0.00081 0.00082 -0.00004 D3 0.00003 -0.00019 0.00088 0.00089 0.00003 D4 -0.00065 0.00234 0.00187 0.00188 -0.00065 R6 A1 A2 A3 A4 R6 0.31932 A1 -0.00211 0.15072 A2 -0.00738 0.00557 0.14437 A3 0.00532 -0.00135 0.00160 0.20437 A4 -0.00777 0.00542 -0.01513 0.00185 0.14537 A5 0.00507 -0.00152 0.00196 -0.04530 0.00221 A6 -0.00253 -0.00944 0.00609 -0.00108 0.00595 A7 0.00398 -0.00276 -0.00140 0.00548 -0.00128 A8 -0.00020 0.00036 -0.00393 0.00672 -0.00412 D1 -0.00264 0.00013 0.00044 -0.00220 0.00035 D2 -0.00010 0.00005 -0.00054 0.00000 -0.00057 D3 -0.00020 0.00002 -0.00042 0.00008 -0.00044 D4 0.00233 -0.00006 -0.00140 0.00229 -0.00136 A5 A6 A7 A8 D1 A5 0.20503 A6 -0.00125 0.15041 A7 0.00564 -0.00263 0.03778 A8 0.00653 0.00017 -0.00330 0.03119 D1 -0.00223 0.00003 -0.00446 0.00391 0.02476 D2 0.00003 0.00002 0.00211 -0.00058 0.00309 D3 0.00010 -0.00001 0.00216 -0.00063 0.00305 D4 0.00236 -0.00002 0.00873 -0.00512 -0.01632 D2 D3 D4 D2 0.00694 D3 0.00464 0.00694 D4 0.00619 0.00622 0.03103 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00230 0.01955 0.02743 0.03110 0.05388 Eigenvalues --- 0.12156 0.15532 0.16000 0.22000 0.31441 Eigenvalues --- 0.32266 0.35169 0.35347 0.61688 0.67990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-9.63848183D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03735 -0.03735 Iteration 1 RMS(Cart)= 0.00014020 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05031 0.00002 -0.00000 0.00006 0.00006 2.05037 R2 3.32228 -0.00009 0.00000 -0.00027 -0.00027 3.32201 R3 2.46228 0.00010 -0.00002 0.00017 0.00015 2.46243 R4 2.46228 0.00010 -0.00002 0.00017 0.00015 2.46243 R5 2.05031 0.00002 -0.00000 0.00006 0.00006 2.05037 R6 3.32228 -0.00009 0.00000 -0.00027 -0.00027 3.32201 A1 1.96793 0.00001 -0.00001 0.00013 0.00012 1.96805 A2 2.16312 -0.00002 -0.00005 -0.00015 -0.00017 2.16294 A3 2.15214 0.00001 0.00006 0.00002 0.00005 2.15219 A4 2.16312 -0.00002 -0.00005 -0.00015 -0.00017 2.16294 A5 2.15214 0.00001 0.00006 0.00001 0.00005 2.15219 A6 1.96793 0.00001 -0.00001 0.00013 0.00012 1.96805 A7 3.15217 -0.00001 0.00005 -0.00017 -0.00005 3.15212 A8 3.12159 0.00001 -0.00009 0.00011 0.00009 3.12168 D1 -1.56422 0.00001 -0.00001 0.00012 0.00013 -1.56409 D2 1.56912 -0.00000 -0.00003 -0.00004 -0.00006 1.56905 D3 1.56912 -0.00000 -0.00003 -0.00005 -0.00006 1.56905 D4 -1.58073 -0.00001 -0.00004 -0.00021 -0.00026 -1.58098 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.783709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7581 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.303 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.303 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.085 -DE/DX = 0.0 ! ! R6 R(5,7) 1.7581 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 112.7538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9375 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.3086 -DE/DX = 0.0 ! ! A4 A(4,5,6) 123.9375 -DE/DX = 0.0 ! ! A5 A(4,5,7) 123.3086 -DE/DX = 0.0 ! ! A6 A(6,5,7) 112.7538 -DE/DX = 0.0 ! ! A7 L(1,4,5,3,-1) 180.606 -DE/DX = 0.0 ! ! A8 L(1,4,5,3,-2) 178.8537 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -89.6233 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 89.9039 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 89.9039 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) -90.5689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009508 -0.026475 -0.045673 2 1 0 0.016986 -0.022916 1.039274 3 17 0 1.625976 -0.042735 -0.736754 4 6 0 -1.076465 -0.020626 -0.765669 5 6 0 -2.170109 -0.028603 -1.473940 6 1 0 -2.677039 -0.932425 -1.795353 7 17 0 -2.983777 1.434705 -2.010132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084978 0.000000 3 Cl 1.758075 2.396564 0.000000 4 C 1.302984 2.110323 2.702686 0.000000 5 C 2.605894 3.331615 3.867028 1.302984 0.000000 6 H 3.331615 4.014983 4.519747 2.110323 1.084978 7 Cl 3.867028 4.519747 5.005411 2.702686 1.758075 6 7 6 H 0.000000 7 Cl 2.396564 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.302947 0.625955 2 1 0 -0.636680 1.903854 1.266835 3 17 0 1.040406 2.276201 -0.404171 4 6 0 0.000000 0.000000 0.616112 5 6 0 -0.000000 -1.302947 0.625955 6 1 0 0.636680 -1.903854 1.266835 7 17 0 -1.040406 -2.276201 -0.404171 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1156244 1.0379002 0.9999050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56262-101.56262 -10.27630 -10.27629 -10.23052 Alpha occ. eigenvalues -- -9.47897 -9.47897 -7.24318 -7.24318 -7.23322 Alpha occ. eigenvalues -- -7.23322 -7.23260 -7.23260 -0.89171 -0.87579 Alpha occ. eigenvalues -- -0.78105 -0.69948 -0.55734 -0.51245 -0.46673 Alpha occ. eigenvalues -- -0.46260 -0.37418 -0.37404 -0.32652 -0.32294 Alpha occ. eigenvalues -- -0.27601 -0.27574 Alpha virt. eigenvalues -- -0.04151 -0.04038 0.04727 0.05863 0.16089 Alpha virt. eigenvalues -- 0.16100 0.26523 0.31801 0.35818 0.37664 Alpha virt. eigenvalues -- 0.39671 0.42692 0.43008 0.43812 0.44027 Alpha virt. eigenvalues -- 0.45582 0.46686 0.53541 0.53726 0.61557 Alpha virt. eigenvalues -- 0.61986 0.73677 0.73820 0.79765 0.81420 Alpha virt. eigenvalues -- 0.82937 0.84988 0.85035 0.85334 0.86209 Alpha virt. eigenvalues -- 0.87486 0.91211 0.91571 0.99709 1.04808 Alpha virt. eigenvalues -- 1.04931 1.06731 1.10057 1.22287 1.24161 Alpha virt. eigenvalues -- 1.49820 1.56684 1.57851 1.64812 1.70439 Alpha virt. eigenvalues -- 1.92985 2.02476 2.05552 2.05655 2.10978 Alpha virt. eigenvalues -- 2.20052 2.42787 2.78994 2.79155 3.18975 Alpha virt. eigenvalues -- 4.00842 4.08138 4.28007 4.32557 4.54613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.624590 0.348932 0.244794 0.499959 -0.260216 0.002563 2 H 0.348932 0.500709 -0.053429 -0.016904 0.002563 -0.000024 3 Cl 0.244794 -0.053429 16.873085 -0.073698 -0.001713 0.000026 4 C 0.499959 -0.016904 -0.073698 4.721141 0.499959 -0.016904 5 C -0.260216 0.002563 -0.001713 0.499959 5.624590 0.348932 6 H 0.002563 -0.000024 0.000026 -0.016904 0.348932 0.500709 7 Cl -0.001713 0.000026 0.000227 -0.073698 0.244794 -0.053429 7 1 C -0.001713 2 H 0.000026 3 Cl 0.000227 4 C -0.073698 5 C 0.244794 6 H -0.053429 7 Cl 16.873085 Mulliken charges: 1 1 C -0.458908 2 H 0.218128 3 Cl 0.010708 4 C 0.460145 5 C -0.458908 6 H 0.218128 7 Cl 0.010708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240780 3 Cl 0.010708 4 C 0.460145 5 C -0.240780 7 Cl 0.010708 Electronic spatial extent (au): = 1011.7907 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.5963 Tot= 1.5963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7684 YY= -42.3349 ZZ= -40.7156 XY= -3.1989 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8288 YY= -0.3952 ZZ= 1.2240 XY= -3.1989 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.9528 XYY= -0.0000 XXY= -0.0000 XXZ= -2.3208 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.3465 XYZ= -5.2301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.3504 YYYY= -962.7507 ZZZZ= -116.2813 XXXY= -170.5176 XXXZ= 0.0000 YYYX= -177.4690 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -187.6613 XXZZ= -51.3311 YYZZ= -166.2445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.8019 N-N= 2.187550914282D+02 E-N=-2.891954278174D+03 KE= 1.031904269151D+03 Symmetry A KE= 5.318699929904D+02 Symmetry B KE= 5.000342761603D+02 B after Tr= 0.037010 0.004035 -0.054222 Rot= 0.999962 -0.003375 -0.006084 0.005160 Ang= -0.99 deg. Final structure in terms of initial Z-matrix: C H,1,B1 Cl,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 H,5,B5,4,A4,1,D3,0 Cl,5,B6,4,A5,1,D4,0 Variables: B1=1.08497844 B2=1.75807471 B3=1.3029841 B4=1.3029841 B5=1.08497844 B6=1.75807471 A1=112.75380183 A2=123.9375222 A3=154.1327847 A4=123.9375222 A5=123.30864785 D1=179.940672 D2=178.59659127 D3=-45.01609663 D4=134.91843823 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H2Cl2\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H2Cl2 (R)-1,3-dic hloroallene\\0,1\C,0.009508255,-0.026475296,-0.0456725306\H,0.01698592 98,-0.0229163449,1.0392743036\Cl,1.6259760723,-0.042735379,-0.73675436 91\C,-1.076465063,-0.0206261137,-0.7656692653\C,-2.1701088512,-0.02860 29619,-1.4739398297\H,-2.6770385776,-0.9324247529,-1.795353329\Cl,-2.9 837768186,1.4347046811,-2.01013185\\Version=ES64L-G16RevC.01\State=1-A \HF=-1035.8427392\RMSD=2.514e-09\RMSF=6.526e-05\Dipole=-0.2447223,-0.4 411122,0.3741172\Quadrupole=-1.6924461,0.139491,1.5529551,1.833143,0.4 590583,0.2906142\PG=C02 [C2(C1),X(C2H2Cl2)]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 1 minutes 27.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:16:52 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.chk" ------------------------------ C3H2Cl2 (R)-1,3-dichloroallene ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.009508255,-0.026475296,-0.0456725306 H,0,0.0169859298,-0.0229163449,1.0392743036 Cl,0,1.6259760723,-0.042735379,-0.7367543691 C,0,-1.076465063,-0.0206261137,-0.7656692653 C,0,-2.1701088512,-0.0286029619,-1.4739398297 H,0,-2.6770385776,-0.9324247529,-1.795353329 Cl,0,-2.9837768186,1.4347046811,-2.01013185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7581 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.303 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.303 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.085 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.7581 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.7538 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9375 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.3086 calculate D2E/DX2 analytically ! ! A4 A(4,5,6) 123.9375 calculate D2E/DX2 analytically ! ! A5 A(4,5,7) 123.3086 calculate D2E/DX2 analytically ! ! A6 A(6,5,7) 112.7538 calculate D2E/DX2 analytically ! ! A7 L(1,4,5,3,-1) 180.606 calculate D2E/DX2 analytically ! ! A8 L(1,4,5,3,-2) 178.8537 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -89.6233 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 89.9039 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 89.9039 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) -90.5689 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 0.009508 -0.026475 -0.045673 2 1 0 0.016986 -0.022916 1.039274 3 17 0 1.625976 -0.042735 -0.736754 4 6 0 -1.076465 -0.020626 -0.765669 5 6 0 -2.170109 -0.028603 -1.473940 6 1 0 -2.677039 -0.932425 -1.795353 7 17 0 -2.983777 1.434705 -2.010132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084978 0.000000 3 Cl 1.758075 2.396564 0.000000 4 C 1.302984 2.110323 2.702686 0.000000 5 C 2.605894 3.331615 3.867028 1.302984 0.000000 6 H 3.331615 4.014983 4.519747 2.110323 1.084978 7 Cl 3.867028 4.519747 5.005411 2.702686 1.758075 6 7 6 H 0.000000 7 Cl 2.396564 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.302947 0.625955 2 1 0 -0.636680 1.903854 1.266835 3 17 0 1.040406 2.276201 -0.404171 4 6 0 0.000000 -0.000000 0.616112 5 6 0 0.000000 -1.302947 0.625955 6 1 0 0.636680 -1.903854 1.266835 7 17 0 -1.040406 -2.276201 -0.404171 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1156244 1.0379002 0.9999050 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 218.7550914282 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.15D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/417780/Gau-29477.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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. 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) = -1035.84273916 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 87 NOA= 27 NOB= 27 NVA= 60 NVB= 60 **** Warning!!: The largest alpha MO coefficient is 0.14558796D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=11007082. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.08D-14 6.67D-09 XBig12= 1.02D+02 5.85D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.08D-14 6.67D-09 XBig12= 1.74D+01 9.28D-01. 15 vectors produced by pass 2 Test12= 1.08D-14 6.67D-09 XBig12= 5.48D-01 1.08D-01. 15 vectors produced by pass 3 Test12= 1.08D-14 6.67D-09 XBig12= 6.01D-03 1.34D-02. 15 vectors produced by pass 4 Test12= 1.08D-14 6.67D-09 XBig12= 2.47D-05 8.27D-04. 15 vectors produced by pass 5 Test12= 1.08D-14 6.67D-09 XBig12= 4.94D-08 4.56D-05. 6 vectors produced by pass 6 Test12= 1.08D-14 6.67D-09 XBig12= 8.13D-11 1.27D-06. 3 vectors produced by pass 7 Test12= 1.08D-14 6.67D-09 XBig12= 1.37D-13 6.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 99 with 15 vectors. Isotropic polarizability for W= 0.000000 54.90 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56262-101.56262 -10.27630 -10.27629 -10.23052 Alpha occ. eigenvalues -- -9.47897 -9.47897 -7.24318 -7.24318 -7.23322 Alpha occ. eigenvalues -- -7.23322 -7.23260 -7.23260 -0.89171 -0.87579 Alpha occ. eigenvalues -- -0.78105 -0.69948 -0.55734 -0.51245 -0.46673 Alpha occ. eigenvalues -- -0.46260 -0.37418 -0.37404 -0.32652 -0.32294 Alpha occ. eigenvalues -- -0.27601 -0.27574 Alpha virt. eigenvalues -- -0.04151 -0.04038 0.04727 0.05863 0.16089 Alpha virt. eigenvalues -- 0.16100 0.26523 0.31801 0.35818 0.37664 Alpha virt. eigenvalues -- 0.39671 0.42692 0.43008 0.43812 0.44027 Alpha virt. eigenvalues -- 0.45582 0.46686 0.53541 0.53726 0.61557 Alpha virt. eigenvalues -- 0.61986 0.73677 0.73820 0.79765 0.81420 Alpha virt. eigenvalues -- 0.82937 0.84988 0.85035 0.85334 0.86209 Alpha virt. eigenvalues -- 0.87486 0.91211 0.91571 0.99709 1.04808 Alpha virt. eigenvalues -- 1.04931 1.06731 1.10057 1.22287 1.24161 Alpha virt. eigenvalues -- 1.49820 1.56684 1.57851 1.64812 1.70439 Alpha virt. eigenvalues -- 1.92985 2.02476 2.05552 2.05655 2.10978 Alpha virt. eigenvalues -- 2.20052 2.42787 2.78994 2.79155 3.18975 Alpha virt. eigenvalues -- 4.00842 4.08138 4.28007 4.32557 4.54613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.624590 0.348932 0.244794 0.499959 -0.260216 0.002563 2 H 0.348932 0.500709 -0.053429 -0.016904 0.002563 -0.000024 3 Cl 0.244794 -0.053429 16.873085 -0.073698 -0.001713 0.000026 4 C 0.499959 -0.016904 -0.073698 4.721141 0.499959 -0.016904 5 C -0.260216 0.002563 -0.001713 0.499959 5.624590 0.348932 6 H 0.002563 -0.000024 0.000026 -0.016904 0.348932 0.500709 7 Cl -0.001713 0.000026 0.000227 -0.073698 0.244794 -0.053429 7 1 C -0.001713 2 H 0.000026 3 Cl 0.000227 4 C -0.073698 5 C 0.244794 6 H -0.053429 7 Cl 16.873085 Mulliken charges: 1 1 C -0.458908 2 H 0.218128 3 Cl 0.010708 4 C 0.460145 5 C -0.458908 6 H 0.218128 7 Cl 0.010708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240780 3 Cl 0.010708 4 C 0.460145 5 C -0.240780 7 Cl 0.010708 APT charges: 1 1 C 0.483071 2 H 0.030504 3 Cl -0.363289 4 C -0.300571 5 C 0.483071 6 H 0.030504 7 Cl -0.363289 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.513575 3 Cl -0.363289 4 C -0.300571 5 C 0.513575 7 Cl -0.363289 Electronic spatial extent (au): = 1011.7907 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.5963 Tot= 1.5963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7684 YY= -42.3349 ZZ= -40.7156 XY= -3.1989 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8288 YY= -0.3952 ZZ= 1.2240 XY= -3.1989 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9528 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3208 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.3465 XYZ= -5.2301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.3504 YYYY= -962.7507 ZZZZ= -116.2813 XXXY= -170.5176 XXXZ= -0.0000 YYYX= -177.4690 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -187.6613 XXZZ= -51.3311 YYZZ= -166.2445 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -57.8019 N-N= 2.187550914282D+02 E-N=-2.891954277294D+03 KE= 1.031904268809D+03 Symmetry A KE= 5.318699928146D+02 Symmetry B KE= 5.000342759940D+02 Exact polarizability: 36.841 18.372 93.599 0.000 0.000 34.270 Approx polarizability: 52.210 25.447 147.652 0.000 -0.000 50.314 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 --- -2.8298 -0.9398 0.0021 0.0027 0.0038 5.8069 Low frequencies --- 100.5417 188.7164 279.4801 Diagonal vibrational polarizability: 5.0010097 9.6351809 3.3136644 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 A B A Frequencies -- 100.5416 188.7161 279.4801 Red. masses -- 20.4738 3.9814 5.7780 Frc consts -- 0.1219 0.0835 0.2659 IR Inten -- 0.1424 1.0300 0.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.27 -0.02 -0.15 -0.21 0.31 0.01 0.20 2 1 0.01 -0.19 -0.14 -0.35 -0.26 -0.44 0.47 0.04 0.33 3 17 0.16 0.38 0.19 -0.03 0.08 0.01 -0.02 0.12 -0.10 4 6 -0.00 0.00 -0.56 0.26 -0.15 -0.00 -0.00 0.00 0.10 5 6 -0.06 -0.00 -0.27 -0.02 -0.15 0.21 -0.31 -0.01 0.20 6 1 -0.01 0.19 -0.14 -0.35 -0.26 0.44 -0.47 -0.04 0.33 7 17 -0.16 -0.38 0.19 -0.03 0.08 -0.01 0.02 -0.12 -0.10 4 5 6 A B B Frequencies -- 468.8552 538.8725 753.7003 Red. masses -- 7.3361 7.8223 2.0211 Frc consts -- 0.9502 1.3383 0.6764 IR Inten -- 0.1592 25.7810 127.0224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.06 -0.03 0.25 0.05 -0.01 -0.04 0.19 2 1 -0.26 0.28 -0.36 -0.44 0.09 -0.20 -0.56 -0.03 -0.37 3 17 0.10 0.13 -0.07 -0.07 -0.13 0.05 0.02 0.02 -0.04 4 6 0.00 0.00 0.57 0.53 0.24 -0.00 -0.01 -0.03 -0.00 5 6 0.17 -0.06 -0.06 -0.03 0.25 -0.05 -0.01 -0.04 -0.19 6 1 0.26 -0.28 -0.36 -0.44 0.09 0.20 -0.56 -0.03 0.37 7 17 -0.10 -0.13 -0.07 -0.07 -0.13 -0.05 0.02 0.02 0.04 7 8 9 A B A Frequencies -- 761.4362 770.0572 865.6189 Red. masses -- 7.3197 3.5843 1.2115 Frc consts -- 2.5004 1.2523 0.5348 IR Inten -- 30.8006 80.6306 31.0677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.04 0.35 0.27 0.05 -0.07 -0.07 0.00 -0.06 2 1 -0.30 -0.03 0.40 -0.20 0.10 -0.59 0.49 0.00 0.50 3 17 0.08 0.04 -0.08 -0.06 -0.03 0.04 0.00 0.00 0.00 4 6 0.00 -0.00 -0.27 -0.19 0.04 -0.00 -0.00 -0.00 0.03 5 6 0.28 -0.04 0.35 0.27 0.05 0.07 0.07 -0.00 -0.06 6 1 0.30 0.03 0.40 -0.20 0.10 0.59 -0.49 -0.00 0.50 7 17 -0.08 -0.04 -0.08 -0.06 -0.03 -0.04 -0.00 -0.00 0.00 10 11 12 A B A Frequencies -- 1165.4943 1273.7784 1364.4528 Red. masses -- 1.6028 1.1056 2.3719 Frc consts -- 1.2828 1.0569 2.6018 IR Inten -- 0.3246 55.3418 17.1125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 0.01 -0.03 -0.04 0.02 0.04 0.24 -0.04 2 1 0.21 0.62 -0.20 0.28 0.58 -0.28 -0.34 -0.48 0.32 3 17 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.00 4 6 -0.00 0.00 -0.06 0.04 -0.03 -0.00 0.00 -0.00 0.03 5 6 0.01 -0.16 0.01 -0.03 -0.04 -0.02 -0.04 -0.24 -0.04 6 1 -0.21 -0.62 -0.20 0.28 0.58 0.28 0.34 0.48 0.32 7 17 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 13 14 15 B B A Frequencies -- 2068.1028 3220.6376 3221.2091 Red. masses -- 10.1057 1.0941 1.0918 Frc consts -- 25.4661 6.6861 6.6746 IR Inten -- 136.7938 5.1325 1.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.36 0.00 0.03 -0.04 -0.03 0.03 -0.04 -0.03 2 1 0.16 -0.18 -0.16 -0.41 0.40 0.41 -0.41 0.40 0.41 3 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.76 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 -0.01 -0.36 -0.00 0.03 -0.04 0.03 -0.03 0.04 -0.03 6 1 0.16 -0.18 0.16 -0.41 0.40 -0.41 0.41 -0.40 0.41 7 17 -0.00 -0.00 -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 1 and mass 1.00783 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 107.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 137.602385 1738.838936 1804.912729 X 0.377416 0.000000 0.926044 Y 0.926044 0.000000 -0.377416 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.62945 0.04981 0.04799 Rotational constants (GHZ): 13.11562 1.03790 0.99990 Zero-point vibrational energy 101927.5 (Joules/Mol) 24.36127 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.66 271.52 402.11 674.58 775.32 (Kelvin) 1084.41 1095.54 1107.94 1245.43 1676.89 1832.68 1963.14 2975.54 4633.78 4634.60 Zero-point correction= 0.038822 (Hartree/Particle) Thermal correction to Energy= 0.044231 Thermal correction to Enthalpy= 0.045175 Thermal correction to Gibbs Free Energy= 0.009236 Sum of electronic and zero-point Energies= -1035.803917 Sum of electronic and thermal Energies= -1035.798508 Sum of electronic and thermal Enthalpies= -1035.797564 Sum of electronic and thermal Free Energies= -1035.833503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.756 17.175 75.640 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.946 Rotational 0.889 2.981 26.182 Vibrational 25.978 11.214 9.512 Vibration 1 0.604 1.949 3.444 Vibration 2 0.633 1.855 2.240 Vibration 3 0.680 1.712 1.537 Vibration 4 0.826 1.319 0.741 Vibration 5 0.894 1.164 0.568 Q Log10(Q) Ln(Q) Total Bot 0.564388D-04 -4.248422 -9.782354 Total V=0 0.405985D+14 13.608510 31.334753 Vib (Bot) 0.108839D-16 -16.963217 -39.059250 Vib (Bot) 1 0.204100D+01 0.309844 0.713442 Vib (Bot) 2 0.106103D+01 0.025727 0.059239 Vib (Bot) 3 0.688114D+00 -0.162339 -0.373800 Vib (Bot) 4 0.360104D+00 -0.443572 -1.021363 Vib (Bot) 5 0.294325D+00 -0.531173 -1.223071 Vib (V=0) 0.782917D+01 0.893716 2.057857 Vib (V=0) 1 0.260136D+01 0.415200 0.956033 Vib (V=0) 2 0.167294D+01 0.223480 0.514581 Vib (V=0) 3 0.135059D+01 0.130523 0.300541 Vib (V=0) 4 0.111618D+01 0.047733 0.109910 Vib (V=0) 5 0.108020D+01 0.033502 0.077142 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440868D+08 7.644308 17.601670 Rotational 0.117621D+06 5.070486 11.675226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188395 0.000013487 -0.000008698 2 1 -0.000015752 -0.000002879 0.000023329 3 17 -0.000082286 -0.000003410 0.000033526 4 6 -0.000009023 -0.000016264 0.000013794 5 6 -0.000119764 0.000110220 -0.000096220 6 1 -0.000001438 -0.000028105 0.000002949 7 17 0.000039867 -0.000073049 0.000031321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188395 RMS 0.000065265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101762 RMS 0.000046460 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 0.36497 R2 0.00762 0.21921 R3 0.00993 0.03947 0.69301 R4 -0.00198 -0.00900 0.01815 0.69302 R5 -0.00000 0.00024 -0.00198 0.00993 0.36497 R6 0.00024 0.00740 -0.00900 0.03947 0.00762 A1 -0.00078 0.01526 -0.02428 0.00153 0.00019 A2 0.00793 -0.03736 0.01184 0.00096 -0.00012 A3 -0.00714 0.02210 0.01244 -0.00249 -0.00007 A4 -0.00012 0.00087 0.00094 0.01183 0.00793 A5 -0.00007 0.00073 -0.00247 0.01246 -0.00714 A6 0.00019 -0.00160 0.00153 -0.02429 -0.00079 A7 -0.00041 -0.00069 0.00136 0.00184 0.00005 A8 -0.00002 0.00039 -0.00093 -0.00076 0.00022 D1 0.00015 -0.00063 -0.00030 -0.00031 0.00015 D2 -0.00007 0.00055 -0.00025 0.00022 0.00012 D3 0.00012 -0.00049 0.00020 -0.00026 -0.00007 D4 -0.00010 0.00070 0.00026 0.00027 -0.00010 R6 A1 A2 A3 A4 R6 0.21921 A1 -0.00160 0.09054 A2 0.00086 -0.03330 0.08136 A3 0.00074 -0.05725 -0.04806 0.10531 A4 -0.03736 0.00014 0.00001 -0.00016 0.08136 A5 0.02209 0.00055 -0.00013 -0.00042 -0.04806 A6 0.01526 -0.00070 0.00012 0.00058 -0.03330 A7 -0.00082 -0.00030 0.00634 -0.00604 -0.00002 A8 0.00038 -0.00016 -0.00024 0.00039 -0.00340 D1 -0.00063 0.00034 0.00110 -0.00145 0.00110 D2 -0.00050 -0.00009 -0.00141 0.00149 0.00119 D3 0.00056 0.00008 0.00120 -0.00126 -0.00138 D4 0.00068 -0.00035 -0.00131 0.00168 -0.00129 A5 A6 A7 A8 D1 A5 0.10531 A6 -0.05725 0.09054 A7 0.00002 0.00006 0.08063 A8 0.00324 0.00016 -0.00012 0.02323 D1 -0.00148 0.00036 -0.00586 0.00337 0.02306 D2 -0.00121 0.00005 0.00904 0.00299 0.00349 D3 0.00144 -0.00008 -0.00608 -0.00486 0.00345 D4 0.00170 -0.00038 0.00882 -0.00524 -0.01612 D2 D3 D4 D2 0.02596 D3 -0.01558 0.02604 D4 0.00688 0.00700 0.03000 ITU= 0 Eigenvalues --- 0.01929 0.02028 0.03668 0.04594 0.08405 Eigenvalues --- 0.09856 0.10272 0.15438 0.15670 0.22884 Eigenvalues --- 0.24305 0.36513 0.36550 0.68209 0.71453 Angle between quadratic step and forces= 40.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020169 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05031 0.00002 0.00000 0.00008 0.00008 2.05039 R2 3.32228 -0.00009 0.00000 -0.00049 -0.00049 3.32179 R3 2.46228 0.00010 0.00000 0.00017 0.00017 2.46246 R4 2.46228 0.00010 0.00000 0.00017 0.00017 2.46246 R5 2.05031 0.00002 0.00000 0.00008 0.00008 2.05039 R6 3.32228 -0.00009 0.00000 -0.00049 -0.00049 3.32179 A1 1.96793 0.00001 0.00000 0.00021 0.00021 1.96814 A2 2.16312 -0.00002 0.00000 -0.00033 -0.00033 2.16279 A3 2.15214 0.00001 0.00000 0.00012 0.00012 2.15226 A4 2.16312 -0.00002 0.00000 -0.00033 -0.00033 2.16279 A5 2.15214 0.00001 0.00000 0.00012 0.00012 2.15226 A6 1.96793 0.00001 0.00000 0.00021 0.00021 1.96814 A7 3.15217 -0.00001 0.00000 -0.00005 -0.00005 3.15212 A8 3.12159 0.00001 0.00000 0.00009 0.00009 3.12167 D1 -1.56422 0.00001 0.00000 0.00017 0.00017 -1.56406 D2 1.56912 -0.00000 0.00000 -0.00005 -0.00005 1.56907 D3 1.56912 -0.00000 0.00000 -0.00005 -0.00005 1.56907 D4 -1.58073 -0.00001 0.00000 -0.00026 -0.00026 -1.58098 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-7.576284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7581 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.303 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.303 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.085 -DE/DX = 0.0 ! ! R6 R(5,7) 1.7581 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 112.7538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9375 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.3086 -DE/DX = 0.0 ! ! A4 A(4,5,6) 123.9375 -DE/DX = 0.0 ! ! A5 A(4,5,7) 123.3086 -DE/DX = 0.0 ! ! A6 A(6,5,7) 112.7538 -DE/DX = 0.0 ! ! A7 L(1,4,5,3,-1) 180.606 -DE/DX = 0.0 ! ! A8 L(1,4,5,3,-2) 178.8537 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -89.6233 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 89.9039 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 89.9039 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) -90.5689 -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 0.628039D+00 0.159631D+01 0.532473D+01 x -0.244722D+00 -0.622022D+00 -0.207484D+01 y -0.441112D+00 -0.112120D+01 -0.373990D+01 z 0.374117D+00 0.950911D+00 0.317190D+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 0.549034D+02 0.813585D+01 0.905235D+01 aniso 0.662320D+02 0.981457D+01 0.109202D+02 xx 0.880048D+02 0.130410D+02 0.145100D+02 yx -0.115977D+02 -0.171860D+01 -0.191220D+01 yy 0.355513D+02 0.526817D+01 0.586162D+01 zx 0.214753D+02 0.318231D+01 0.354080D+01 zy -0.607533D+01 -0.900271D+00 -0.100169D+01 zz 0.411542D+02 0.609842D+01 0.678540D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00879177 -0.09826556 -0.02327466 1 0.80174455 1.34398172 1.18781302 17 2.25161580 -1.56067219 -1.96993000 6 -2.39777785 -0.69428363 -0.04187426 6 -4.78676394 -1.29030170 -0.02327466 1 -5.59730026 -2.73254899 1.18781302 17 -7.04717151 0.17210493 -1.96993000 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.628039D+00 0.159631D+01 0.532473D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.628039D+00 0.159631D+01 0.532473D+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 0.549034D+02 0.813585D+01 0.905235D+01 aniso 0.662320D+02 0.981457D+01 0.109202D+02 xx 0.989037D+02 0.146560D+02 0.163070D+02 yx -0.288867D+01 -0.428056D+00 -0.476277D+00 yy 0.315369D+02 0.467328D+01 0.519973D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.342697D+02 0.507825D+01 0.565032D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H2Cl2\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C3H2Cl2 (R)-1,3-dichloroallene\\0,1\C,0.009508255,-0.026475296,-0 .0456725306\H,0.0169859298,-0.0229163449,1.0392743036\Cl,1.6259760723, -0.042735379,-0.7367543691\C,-1.076465063,-0.0206261137,-0.7656692653\ C,-2.1701088512,-0.0286029619,-1.4739398297\H,-2.6770385776,-0.9324247 529,-1.795353329\Cl,-2.9837768186,1.4347046811,-2.01013185\\Version=ES 64L-G16RevC.01\State=1-A\HF=-1035.8427392\RMSD=4.871e-10\RMSF=6.527e-0 5\ZeroPoint=0.0388221\Thermal=0.0442313\ETot=-1035.7985079\HTot=-1035. 7975637\GTot=-1035.8335028\Dipole=-0.2447223,-0.4411121,0.3741172\Dipo leDeriv=1.3773642,-0.1356445,0.0231168,0.0065465,-0.1403937,0.0117741, -0.3295197,0.0115826,0.2122424,-0.0966124,0.02244,0.0069381,0.0006384, 0.1766156,-0.0045117,0.0503343,0.0016451,0.0115077,-0.9207348,0.092274 ,-0.089772,0.0065947,-0.0544279,-0.0001696,0.3313411,-0.0277063,-0.114 705,-0.5547838,0.1631107,-0.0564169,0.0348494,-0.1694437,0.0287929,-0. 2076466,0.1126928,-0.1774849,0.6157472,-0.3489227,0.3937402,-0.6851934 ,0.7028115,-0.3613658,0.5175423,-0.2342205,0.1306542,0.0189975,0.03373 08,-0.0840559,0.073515,-0.0472903,0.038632,-0.1062493,0.0207121,0.1198 036,-0.4399779,0.1730117,-0.1935503,0.5630495,-0.4678716,0.2868481,-0. 2558021,0.1152941,-0.1820181\Polar=88.0047841,-11.5977058,35.5513418,2 1.4752848,-6.0753304,41.1541531\Quadrupole=-1.6924461,0.139491,1.55295 51,1.833143,0.4590584,0.2906142\PG=C02 [C2(C1),X(C2H2Cl2)]\NImag=0\\0. 60982426,-0.00470158,0.08896303,0.23124124,-0.00044559,0.67200464,-0.0 3862817,-0.00001510,-0.00583018,0.05679266,0.00036810,-0.03263996,-0.0 0090810,-0.00025809,0.01920408,-0.00778578,-0.00094921,-0.34964510,0.0 0636766,0.00105520,0.36489733,-0.12391393,0.00129634,0.05733725,-0.015 86909,0.00022720,0.00635806,0.19115442,0.00107693,-0.02070605,-0.00046 818,0.00027587,0.00448840,-0.00008442,-0.00172009,0.00915798,0.0413096 4,-0.00062859,-0.06344327,0.02800668,-0.00026358,-0.00494503,-0.067645 86,0.00074795,0.05619277,-0.43168584,0.00286310,-0.26749955,-0.0019815 5,-0.00094909,-0.00672401,-0.05877749,0.00095258,0.00013688,0.97880109 ,0.00520938,-0.04017137,0.00281897,0.00005112,0.00447694,-0.00000762,- 0.00015433,0.00439073,0.00034585,-0.00086806,0.10800201,-0.24643423,0. 00163686,-0.26179566,-0.02957561,0.00114278,-0.01119433,-0.00071011,-0 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0.00020763,-0.00117350,0.00379285,0.00010935,-0.01205385,-0.01135119,- 0.00320082,-0.04747227,-0.07732167,-0.06279556,0.06155668,0.07674619,0 .05846715,0.00887944,0.00060291,0.00025998,-0.00062421,-0.00302530,-0. 00007290,-0.00335447,0.00158510,0.00146632,-0.02453075,0.02803190,-0.0 1930285,-0.04869652,0.04619284,-0.01831742,0.00359000,0.00080444,-0.00 055769,0.06473652,-0.01224217,-0.00057916,-0.00260889,0.00112177,0.000 23474,0.00023200,0.00558425,0.00008763,-0.00162890,0.02781997,-0.00764 306,0.01883700,0.03291933,-0.12676621,0.02175139,0.01898872,-0.0239639 7,0.01246349,-0.07419189,0.15863004,0.00430708,0.00088909,0.00297114,0 .00007498,0.00313674,0.00000407,-0.00290477,-0.00339412,0.00077469,-0. 01909460,0.01696055,-0.00833625,-0.01819895,0.03073796,-0.03260052,-0. 00070829,0.00071587,0.00404825,0.03652455,-0.04904609,0.03313862\\-0.0 0018840,-0.00001349,0.00000870,0.00001575,0.00000288,-0.00002333,0.000 08229,0.00000341,-0.00003353,0.00000902,0.00001626,-0.00001379,0.00011 976,-0.00011022,0.00009622,0.00000144,0.00002810,-0.00000295,-0.000039 87,0.00007305,-0.00003132\\\@ The archive entry for this job was punched. WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 1 minutes 13.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:18:05 2019.