Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/392031/Gau-2619194.inp" -scrdir="/scratch/webmo-1704971/392031/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2619195. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C2H5Cl chloroethane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.76 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.76 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 17 0 1.659344 0.000000 2.126667 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 Cl 2.697431 1.760000 0.000000 4 H 2.163046 1.090000 2.358948 0.000000 5 H 2.163046 1.090000 2.358948 1.779963 0.000000 6 H 1.090000 2.163046 3.663345 2.488748 2.488748 7 H 1.090000 2.163046 2.881730 2.488748 3.059760 8 H 1.090000 2.163046 2.881730 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521513 0.571259 0.000000 2 6 0 -0.000000 0.809160 -0.000000 3 17 0 -0.835962 -0.739636 -0.000000 4 1 0 -0.279595 1.372951 0.889981 5 1 0 -0.279595 1.372951 -0.889981 6 1 0 2.039240 1.530456 0.000000 7 1 0 1.801108 0.007468 0.889981 8 1 0 1.801108 0.007468 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7429019 5.6660943 5.0921694 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 119 basis functions, 183 primitive gaussians, 125 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.6645230783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 1.51D-04 NBF= 80 39 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 80 39 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40734630. 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) = -539.481650165 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53992 -10.23151 -10.17634 -9.45490 -7.21929 Alpha occ. eigenvalues -- -7.20967 -7.20967 -0.86844 -0.74336 -0.62374 Alpha occ. eigenvalues -- -0.48270 -0.46086 -0.40889 -0.38381 -0.38297 Alpha occ. eigenvalues -- -0.30030 -0.29851 Alpha virt. eigenvalues -- -0.00035 0.01796 0.02813 0.03852 0.04693 Alpha virt. eigenvalues -- 0.07132 0.07897 0.08122 0.09434 0.10088 Alpha virt. eigenvalues -- 0.11156 0.12449 0.15486 0.15791 0.17345 Alpha virt. eigenvalues -- 0.19796 0.21766 0.22755 0.23744 0.37034 Alpha virt. eigenvalues -- 0.37311 0.39343 0.39844 0.41876 0.45596 Alpha virt. eigenvalues -- 0.45877 0.46044 0.46963 0.49368 0.52797 Alpha virt. eigenvalues -- 0.53945 0.54208 0.59108 0.60507 0.60875 Alpha virt. eigenvalues -- 0.64094 0.68605 0.74118 0.77952 0.79975 Alpha virt. eigenvalues -- 0.83206 0.91881 0.92418 0.97305 1.02900 Alpha virt. eigenvalues -- 1.13889 1.17177 1.18504 1.23303 1.24202 Alpha virt. eigenvalues -- 1.29827 1.44084 1.61214 1.71170 1.71633 Alpha virt. eigenvalues -- 1.76656 1.88945 1.96464 2.10976 2.13498 Alpha virt. eigenvalues -- 2.21433 2.22845 2.25254 2.31587 2.34431 Alpha virt. eigenvalues -- 2.35251 2.36513 2.37590 2.39468 2.41198 Alpha virt. eigenvalues -- 2.44192 2.52924 2.52953 2.64578 2.65848 Alpha virt. eigenvalues -- 2.67275 2.74417 2.75261 2.79975 3.10888 Alpha virt. eigenvalues -- 3.19636 3.19952 3.22610 3.32113 3.36916 Alpha virt. eigenvalues -- 3.39740 3.41561 3.44486 3.49797 3.54575 Alpha virt. eigenvalues -- 3.76131 4.17352 4.21125 4.23184 4.36671 Alpha virt. eigenvalues -- 9.77543 23.80395 23.96672 25.90722 25.95639 Alpha virt. eigenvalues -- 26.95536 215.76898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028811 0.257939 -0.030152 -0.051175 -0.051175 0.403711 2 C 0.257939 5.046107 0.204037 0.417591 0.417591 -0.042342 3 Cl -0.030152 0.204037 16.947075 -0.045800 -0.045800 0.011686 4 H -0.051175 0.417591 -0.045800 0.591832 -0.045369 -0.002576 5 H -0.051175 0.417591 -0.045800 -0.045369 0.591832 -0.002576 6 H 0.403711 -0.042342 0.011686 -0.002576 -0.002576 0.569708 7 H 0.417127 -0.035271 -0.006710 -0.008058 0.007439 -0.027610 8 H 0.417127 -0.035271 -0.006710 0.007439 -0.008058 -0.027610 7 8 1 C 0.417127 0.417127 2 C -0.035271 -0.035271 3 Cl -0.006710 -0.006710 4 H -0.008058 0.007439 5 H 0.007439 -0.008058 6 H -0.027610 -0.027610 7 H 0.552165 -0.029273 8 H -0.029273 0.552165 Mulliken charges: 1 1 C -0.392214 2 C -0.230382 3 Cl -0.027625 4 H 0.136116 5 H 0.136116 6 H 0.117609 7 H 0.130190 8 H 0.130190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014225 2 C 0.041849 3 Cl -0.027625 Electronic spatial extent (au): = 277.4543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1066 Y= 1.6479 Z= -0.0000 Tot= 1.9850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5786 YY= -25.8844 ZZ= -26.5343 XY= -0.1426 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9128 YY= 0.7813 ZZ= 0.1315 XY= -0.1426 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8237 YYY= -1.5067 ZZZ= -0.0000 XYY= -1.8232 XXY= -0.7469 XXZ= -0.0000 XZZ= -0.3435 YZZ= 0.4730 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.7266 YYYY= -125.1535 ZZZZ= -43.9524 XXXY= -41.5676 XXXZ= -0.0000 YYYX= -38.1663 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.9525 XXZZ= -42.0177 YYZZ= -28.5877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.2687 N-N= 1.036645230783D+02 E-N=-1.484751869913D+03 KE= 5.380251097056D+02 Symmetry A' KE= 4.881849977972D+02 Symmetry A" KE= 4.984011190834D+01 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 0.000675028 0.000000000 0.011977153 2 6 -0.020879239 0.000000000 -0.024802424 3 17 0.016815586 -0.000000000 0.011733685 4 1 0.002716752 -0.001163385 0.003948407 5 1 0.002716752 0.001163385 0.003948407 6 1 -0.001434019 0.000000000 -0.001797541 7 1 -0.000305429 -0.000673582 -0.002503844 8 1 -0.000305429 0.000673582 -0.002503844 ------------------------------------------------------------------- Cartesian Forces: Max 0.024802424 RMS 0.008374123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019764855 RMS 0.005083997 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.29539 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-3.00390033D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03008447 RMS(Int)= 0.00056968 Iteration 2 RMS(Cart)= 0.00071220 RMS(Int)= 0.00025940 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00025940 ClnCor: largest displacement from symmetrization is 5.01D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00517 0.00000 -0.01795 -0.01795 2.89223 R2 2.05980 0.00195 0.00000 0.00556 0.00556 2.06536 R3 2.05980 0.00014 0.00000 0.00040 0.00040 2.06020 R4 2.05980 0.00014 0.00000 0.00040 0.00040 2.06020 R5 3.32592 0.01976 0.00000 0.06624 0.06624 3.39215 R6 2.05980 -0.00091 0.00000 -0.00260 -0.00260 2.05720 R7 2.05980 -0.00091 0.00000 -0.00260 -0.00260 2.05720 A1 1.91063 0.00057 0.00000 0.00231 0.00229 1.91292 A2 1.91063 0.00303 0.00000 0.01915 0.01902 1.92965 A3 1.91063 0.00303 0.00000 0.01915 0.01902 1.92965 A4 1.91063 -0.00194 0.00000 -0.01307 -0.01309 1.89754 A5 1.91063 -0.00194 0.00000 -0.01307 -0.01309 1.89754 A6 1.91063 -0.00274 0.00000 -0.01448 -0.01472 1.89591 A7 1.91063 0.01077 0.00000 0.04483 0.04429 1.95492 A8 1.91063 0.00380 0.00000 0.02774 0.02717 1.93781 A9 1.91063 0.00380 0.00000 0.02774 0.02717 1.93781 A10 1.91063 -0.00738 0.00000 -0.04178 -0.04230 1.86834 A11 1.91063 -0.00738 0.00000 -0.04178 -0.04230 1.86834 A12 1.91063 -0.00361 0.00000 -0.01675 -0.01729 1.89334 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00012 0.00000 -0.00673 -0.00673 -1.05393 D3 1.04720 0.00012 0.00000 0.00673 0.00673 1.05393 D4 -1.04720 -0.00017 0.00000 -0.00286 -0.00292 -1.05012 D5 1.04720 -0.00029 0.00000 -0.00959 -0.00965 1.03754 D6 3.14159 -0.00005 0.00000 0.00386 0.00381 -3.13778 D7 1.04720 0.00017 0.00000 0.00286 0.00292 1.05012 D8 3.14159 0.00005 0.00000 -0.00386 -0.00381 3.13778 D9 -1.04720 0.00029 0.00000 0.00959 0.00965 -1.03754 Item Value Threshold Converged? Maximum Force 0.019765 0.000450 NO RMS Force 0.005084 0.000300 NO Maximum Displacement 0.122367 0.001800 NO RMS Displacement 0.030460 0.001200 NO Predicted change in Energy=-1.524684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003946 0.000000 -0.007304 2 6 0 0.000156 0.000000 1.523194 3 17 0 1.666194 -0.000000 2.191421 4 1 0 -0.500924 0.883390 1.915163 5 1 0 -0.500924 -0.883390 1.915163 6 1 0 -1.034523 0.000000 -0.371213 7 1 0 0.502824 0.885497 -0.391546 8 1 0 0.502824 -0.885497 -0.391546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530504 0.000000 3 Cl 2.761115 1.795051 0.000000 4 H 2.173303 1.088622 2.356500 0.000000 5 H 2.173303 1.088622 2.356500 1.766779 0.000000 6 H 1.092940 2.158550 3.723031 2.508510 2.508510 7 H 1.090212 2.168642 2.968038 2.515635 3.075285 8 H 1.090212 2.168642 2.968038 3.075285 2.515635 6 7 8 6 H 0.000000 7 H 1.774247 0.000000 8 H 1.774247 1.770995 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523113 0.655840 -0.000000 2 6 0 -0.000000 0.806064 -0.000000 3 17 0 -0.832791 -0.784114 0.000000 4 1 0 -0.339454 1.344109 0.883390 5 1 0 -0.339454 1.344109 -0.883390 6 1 0 1.989070 1.644477 -0.000000 7 1 0 1.854305 0.112914 0.885497 8 1 0 1.854305 0.112914 -0.885497 --------------------------------------------------------------------- Rotational constants (GHZ): 31.7070725 5.4050553 4.9002518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 119 basis functions, 183 primitive gaussians, 125 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.4439326458 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 1.50D-04 NBF= 80 39 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 80 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392031/Gau-2619195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999808 -0.000000 -0.000000 -0.019578 Ang= -2.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=40734630. 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) = -539.483541227 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0028 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 0.002509802 0.000000000 0.007615064 2 6 -0.011352145 -0.000000000 -0.011107500 3 17 0.006387586 -0.000000000 0.002852607 4 1 0.001503852 0.000162289 0.000999774 5 1 0.001503852 -0.000162289 0.000999774 6 1 -0.000345490 0.000000000 0.000247660 7 1 -0.000103728 0.000074385 -0.000803689 8 1 -0.000103728 -0.000074385 -0.000803689 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352145 RMS 0.003945222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990287 RMS 0.001916506 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-1.52D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5088D-01 Trust test= 1.24D+00 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05273 0.05351 0.05543 0.05629 Eigenvalues --- 0.13723 0.16000 0.16000 0.16000 0.16162 Eigenvalues --- 0.21506 0.25402 0.31046 0.34800 0.34813 Eigenvalues --- 0.34813 0.34813 0.34896 RFO step: Lambda=-4.45466858D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.43758. Iteration 1 RMS(Cart)= 0.00917120 RMS(Int)= 0.00032629 Iteration 2 RMS(Cart)= 0.00023682 RMS(Int)= 0.00027161 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00027161 ClnCor: largest displacement from symmetrization is 4.88D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89223 -0.00626 -0.00785 -0.02660 -0.03445 2.85778 R2 2.06536 0.00024 0.00243 -0.00054 0.00189 2.06725 R3 2.06020 0.00030 0.00018 0.00111 0.00128 2.06148 R4 2.06020 0.00030 0.00018 0.00111 0.00128 2.06148 R5 3.39215 0.00699 0.02898 0.01583 0.04481 3.43696 R6 2.05720 -0.00020 -0.00114 -0.00010 -0.00124 2.05595 R7 2.05720 -0.00020 -0.00114 -0.00010 -0.00124 2.05595 A1 1.91292 -0.00094 0.00100 -0.01152 -0.01048 1.90244 A2 1.92965 0.00104 0.00832 0.00579 0.01397 1.94362 A3 1.92965 0.00104 0.00832 0.00579 0.01397 1.94362 A4 1.89754 -0.00022 -0.00573 -0.00106 -0.00675 1.89079 A5 1.89754 -0.00022 -0.00573 -0.00106 -0.00675 1.89079 A6 1.89591 -0.00074 -0.00644 0.00196 -0.00478 1.89114 A7 1.95492 -0.00033 0.01938 -0.01960 -0.00036 1.95456 A8 1.93781 0.00148 0.01189 0.01001 0.02129 1.95910 A9 1.93781 0.00148 0.01189 0.01001 0.02129 1.95910 A10 1.86834 -0.00118 -0.01851 -0.00811 -0.02674 1.84159 A11 1.86834 -0.00118 -0.01851 -0.00811 -0.02674 1.84159 A12 1.89334 -0.00048 -0.00757 0.01558 0.00708 1.90042 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05393 -0.00070 -0.00295 -0.01663 -0.01978 -1.07371 D3 1.05393 0.00070 0.00295 0.01663 0.01978 1.07371 D4 -1.05012 -0.00022 -0.00128 -0.00502 -0.00638 -1.05650 D5 1.03754 -0.00092 -0.00422 -0.02165 -0.02617 1.01138 D6 -3.13778 0.00048 0.00167 0.01162 0.01340 -3.12439 D7 1.05012 0.00022 0.00128 0.00502 0.00638 1.05650 D8 3.13778 -0.00048 -0.00167 -0.01162 -0.01340 3.12439 D9 -1.03754 0.00092 0.00422 0.02165 0.02617 -1.01138 Item Value Threshold Converged? Maximum Force 0.006990 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.026521 0.001800 NO RMS Displacement 0.009211 0.001200 NO Predicted change in Energy=-3.658399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001574 0.000000 -0.003074 2 6 0 -0.012673 0.000000 1.509160 3 17 0 1.668752 -0.000000 2.202492 4 1 0 -0.495872 0.885100 1.917549 5 1 0 -0.495872 -0.885100 1.917549 6 1 0 -1.033264 0.000000 -0.366842 7 1 0 0.501093 0.884527 -0.396750 8 1 0 0.501093 -0.884527 -0.396750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512274 0.000000 3 Cl 2.766679 1.818763 0.000000 4 H 2.171756 1.087964 2.355885 0.000000 5 H 2.171756 1.087964 2.355885 1.770200 0.000000 6 H 1.093942 2.135647 3.728588 2.508113 2.508113 7 H 1.090891 2.163062 2.983601 2.519904 3.079204 8 H 1.090891 2.163062 2.983601 3.079204 2.519904 6 7 8 6 H 0.000000 7 H 1.771308 0.000000 8 H 1.771308 1.769053 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506801 0.688374 0.000000 2 6 0 0.000000 0.816921 0.000000 3 17 0 -0.821863 -0.805559 0.000000 4 1 0 -0.369616 1.330386 0.885100 5 1 0 -0.369616 1.330386 -0.885100 6 1 0 1.949620 1.688684 0.000000 7 1 0 1.860236 0.156642 0.884527 8 1 0 1.860236 0.156642 -0.884527 --------------------------------------------------------------------- Rotational constants (GHZ): 31.8166315 5.3598241 4.8658623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 119 basis functions, 183 primitive gaussians, 125 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.1517139016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 1.43D-04 NBF= 80 39 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 80 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392031/Gau-2619195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999949 0.000000 0.000000 -0.010085 Ang= -1.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=40734630. 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) = -539.483946823 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0028 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 0.000478124 0.000000000 -0.000506617 2 6 -0.001966534 -0.000000000 0.000928713 3 17 0.001685067 -0.000000000 0.000170985 4 1 0.000079669 0.000053688 -0.000303386 5 1 0.000079669 -0.000053688 -0.000303386 6 1 -0.000151969 0.000000000 -0.000391550 7 1 -0.000102013 0.000035374 0.000202620 8 1 -0.000102013 -0.000035374 0.000202620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966534 RMS 0.000597498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622938 RMS 0.000444383 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-04 DEPred=-3.66D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 5.9011D-01 2.8141D-01 Trust test= 1.11D+00 RLast= 9.38D-02 DXMaxT set to 3.51D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04777 0.05329 0.05384 0.05648 Eigenvalues --- 0.13780 0.16000 0.16000 0.16004 0.16240 Eigenvalues --- 0.20377 0.25321 0.31253 0.34798 0.34813 Eigenvalues --- 0.34813 0.34813 0.34917 RFO step: Lambda=-2.40976858D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.03255. Iteration 1 RMS(Cart)= 0.00301722 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 ClnCor: largest displacement from symmetrization is 4.18D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85778 0.00049 -0.00112 0.00190 0.00078 2.85856 R2 2.06725 0.00027 0.00006 0.00087 0.00094 2.06819 R3 2.06148 -0.00009 0.00004 -0.00028 -0.00024 2.06125 R4 2.06148 -0.00009 0.00004 -0.00028 -0.00024 2.06125 R5 3.43696 0.00162 0.00146 0.00618 0.00764 3.44461 R6 2.05595 -0.00011 -0.00004 -0.00034 -0.00038 2.05557 R7 2.05595 -0.00011 -0.00004 -0.00034 -0.00038 2.05557 A1 1.90244 0.00054 -0.00034 0.00390 0.00356 1.90600 A2 1.94362 -0.00029 0.00045 -0.00183 -0.00138 1.94224 A3 1.94362 -0.00029 0.00045 -0.00183 -0.00138 1.94224 A4 1.89079 -0.00011 -0.00022 -0.00061 -0.00083 1.88996 A5 1.89079 -0.00011 -0.00022 -0.00061 -0.00083 1.88996 A6 1.89114 0.00026 -0.00016 0.00101 0.00085 1.89198 A7 1.95456 -0.00108 -0.00001 -0.00472 -0.00473 1.94983 A8 1.95910 -0.00011 0.00069 -0.00054 0.00014 1.95924 A9 1.95910 -0.00011 0.00069 -0.00054 0.00014 1.95924 A10 1.84159 0.00054 -0.00087 0.00156 0.00069 1.84228 A11 1.84159 0.00054 -0.00087 0.00156 0.00069 1.84228 A12 1.90042 0.00032 0.00023 0.00306 0.00326 1.90369 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07371 -0.00012 -0.00064 -0.00161 -0.00226 -1.07597 D3 1.07371 0.00012 0.00064 0.00161 0.00226 1.07597 D4 -1.05650 0.00003 -0.00021 0.00062 0.00041 -1.05609 D5 1.01138 -0.00009 -0.00085 -0.00099 -0.00185 1.00953 D6 -3.12439 0.00015 0.00044 0.00223 0.00267 -3.12172 D7 1.05650 -0.00003 0.00021 -0.00062 -0.00041 1.05609 D8 3.12439 -0.00015 -0.00044 -0.00223 -0.00267 3.12172 D9 -1.01138 0.00009 0.00085 0.00099 0.00185 -1.00953 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.003023 0.001200 NO Predicted change in Energy=-1.243643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002298 0.000000 -0.002472 2 6 0 -0.015150 0.000000 1.510159 3 17 0 1.672488 -0.000000 2.199001 4 1 0 -0.496706 0.885968 1.918071 5 1 0 -0.496706 -0.885968 1.918071 6 1 0 -1.032725 0.000000 -0.371272 7 1 0 0.501389 0.884696 -0.394113 8 1 0 0.501389 -0.884696 -0.394113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512685 0.000000 3 Cl 2.766115 1.822807 0.000000 4 H 2.172064 1.087763 2.359928 0.000000 5 H 2.172064 1.087763 2.359928 1.771937 0.000000 6 H 1.094437 2.138981 3.731552 2.512638 2.512638 7 H 1.090766 2.162348 2.979664 2.518410 3.078577 8 H 1.090766 2.162348 2.979664 3.078577 2.518410 6 7 8 6 H 0.000000 7 H 1.771077 0.000000 8 H 1.771077 1.769392 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506721 0.686670 0.000000 2 6 0 0.000000 0.820863 0.000000 3 17 0 -0.822047 -0.806055 0.000000 4 1 0 -0.367954 1.333599 0.885968 5 1 0 -0.367954 1.333599 -0.885968 6 1 0 1.957019 1.684180 0.000000 7 1 0 1.856680 0.153180 0.884696 8 1 0 1.856680 0.153180 -0.884696 --------------------------------------------------------------------- Rotational constants (GHZ): 31.6683910 5.3588031 4.8618875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 119 basis functions, 183 primitive gaussians, 125 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0773595997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 1.44D-04 NBF= 80 39 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 80 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392031/Gau-2619195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000418 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=40734630. 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) = -539.483962737 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0028 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 0.000189259 0.000000000 -0.000466518 2 6 -0.000760325 0.000000000 0.000462441 3 17 0.000338263 0.000000000 -0.000050331 4 1 0.000125785 0.000016522 -0.000064856 5 1 0.000125785 -0.000016522 -0.000064856 6 1 0.000032386 0.000000000 -0.000011562 7 1 -0.000025577 0.000028329 0.000097840 8 1 -0.000025577 -0.000028329 0.000097840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760325 RMS 0.000226035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444270 RMS 0.000137251 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.59D-05 DEPred=-1.24D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.9011D-01 3.6067D-02 Trust test= 1.28D+00 RLast= 1.20D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.04151 0.05364 0.05375 0.05632 Eigenvalues --- 0.13830 0.15488 0.16000 0.16000 0.16475 Eigenvalues --- 0.20161 0.22021 0.31217 0.34792 0.34813 Eigenvalues --- 0.34813 0.34814 0.35105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.36010730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55896 -0.55896 Iteration 1 RMS(Cart)= 0.00171094 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 ClnCor: largest displacement from symmetrization is 2.39D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85856 0.00028 0.00043 0.00079 0.00122 2.85979 R2 2.06819 -0.00003 0.00052 -0.00051 0.00001 2.06820 R3 2.06125 -0.00002 -0.00013 0.00003 -0.00011 2.06114 R4 2.06125 -0.00002 -0.00013 0.00003 -0.00011 2.06114 R5 3.44461 0.00029 0.00427 -0.00171 0.00256 3.44717 R6 2.05557 -0.00007 -0.00021 -0.00010 -0.00032 2.05526 R7 2.05557 -0.00007 -0.00021 -0.00010 -0.00032 2.05526 A1 1.90600 0.00007 0.00199 -0.00109 0.00090 1.90690 A2 1.94224 -0.00012 -0.00077 -0.00016 -0.00094 1.94130 A3 1.94224 -0.00012 -0.00077 -0.00016 -0.00094 1.94130 A4 1.88996 0.00002 -0.00046 0.00052 0.00005 1.89001 A5 1.88996 0.00002 -0.00046 0.00052 0.00005 1.89001 A6 1.89198 0.00012 0.00047 0.00044 0.00091 1.89290 A7 1.94983 -0.00044 -0.00265 -0.00061 -0.00326 1.94657 A8 1.95924 0.00004 0.00008 0.00076 0.00084 1.96008 A9 1.95924 0.00004 0.00008 0.00076 0.00084 1.96008 A10 1.84228 0.00015 0.00038 -0.00084 -0.00046 1.84182 A11 1.84228 0.00015 0.00038 -0.00084 -0.00046 1.84182 A12 1.90369 0.00009 0.00182 0.00061 0.00243 1.90612 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07597 -0.00009 -0.00126 -0.00098 -0.00224 -1.07821 D3 1.07597 0.00009 0.00126 0.00098 0.00224 1.07821 D4 -1.05609 0.00000 0.00023 -0.00017 0.00006 -1.05603 D5 1.00953 -0.00009 -0.00103 -0.00115 -0.00218 1.00735 D6 -3.12172 0.00009 0.00149 0.00081 0.00230 -3.11941 D7 1.05609 -0.00000 -0.00023 0.00017 -0.00006 1.05603 D8 3.12172 -0.00009 -0.00149 -0.00081 -0.00230 3.11941 D9 -1.00953 0.00009 0.00103 0.00115 0.00218 -1.00735 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.005021 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-2.180909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002515 0.000000 -0.002586 2 6 0 -0.017003 0.000000 1.510678 3 17 0 1.673390 -0.000000 2.196344 4 1 0 -0.496782 0.886599 1.918870 5 1 0 -0.496782 -0.886599 1.918870 6 1 0 -1.032217 0.000000 -0.373424 7 1 0 0.501796 0.884942 -0.392710 8 1 0 0.501796 -0.884942 -0.392710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513333 0.000000 3 Cl 2.764769 1.824162 0.000000 4 H 2.173097 1.087596 2.360656 0.000000 5 H 2.173097 1.087596 2.360656 1.773197 0.000000 6 H 1.094443 2.140209 3.731489 2.515424 2.515424 7 H 1.090710 2.162211 2.976400 2.518047 3.078784 8 H 1.090710 2.162211 2.976400 3.078784 2.518047 6 7 8 6 H 0.000000 7 H 1.771070 0.000000 8 H 1.771070 1.769883 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506963 0.684263 0.000000 2 6 0 -0.000000 0.822969 -0.000000 3 17 0 -0.822163 -0.805409 0.000000 4 1 0 -0.367415 1.334647 0.886599 5 1 0 -0.367415 1.334647 -0.886599 6 1 0 1.961106 1.680034 -0.000000 7 1 0 1.854356 0.149619 0.884942 8 1 0 1.854356 0.149619 -0.884942 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5700367 5.3629909 4.8632995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 119 basis functions, 183 primitive gaussians, 125 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0621809436 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 1.44D-04 NBF= 80 39 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 80 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392031/Gau-2619195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000522 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=40734630. 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) = -539.483964932 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0028 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 -0.000042415 -0.000000000 -0.000084826 2 6 0.000010156 -0.000000000 0.000018351 3 17 0.000002183 0.000000000 0.000000608 4 1 0.000005112 -0.000010789 -0.000019464 5 1 0.000005112 0.000010789 -0.000019464 6 1 0.000014216 -0.000000000 0.000027424 7 1 0.000002818 -0.000003421 0.000038686 8 1 0.000002818 0.000003421 0.000038686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084826 RMS 0.000024553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039314 RMS 0.000018270 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.20D-06 DEPred=-2.18D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 5.9011D-01 2.3283D-02 Trust test= 1.01D+00 RLast= 7.76D-03 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.04296 0.05373 0.05387 0.05631 Eigenvalues --- 0.13007 0.15162 0.16000 0.16000 0.16673 Eigenvalues --- 0.20054 0.21712 0.31622 0.34779 0.34811 Eigenvalues --- 0.34813 0.34813 0.35151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.75208695D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97132 0.04988 -0.02120 Iteration 1 RMS(Cart)= 0.00015333 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.63D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85979 -0.00002 -0.00002 0.00001 -0.00001 2.85978 R2 2.06820 -0.00002 0.00002 -0.00009 -0.00007 2.06813 R3 2.06114 -0.00002 -0.00000 -0.00004 -0.00005 2.06110 R4 2.06114 -0.00002 -0.00000 -0.00004 -0.00005 2.06110 R5 3.44717 0.00000 0.00009 -0.00012 -0.00003 3.44714 R6 2.05526 -0.00002 0.00000 -0.00005 -0.00005 2.05521 R7 2.05526 -0.00002 0.00000 -0.00005 -0.00005 2.05521 A1 1.90690 -0.00001 0.00005 -0.00007 -0.00002 1.90688 A2 1.94130 -0.00004 -0.00000 -0.00028 -0.00028 1.94102 A3 1.94130 -0.00004 -0.00000 -0.00028 -0.00028 1.94102 A4 1.89001 0.00003 -0.00002 0.00024 0.00022 1.89024 A5 1.89001 0.00003 -0.00002 0.00024 0.00022 1.89024 A6 1.89290 0.00004 -0.00001 0.00018 0.00017 1.89307 A7 1.94657 0.00001 -0.00001 0.00002 0.00001 1.94658 A8 1.96008 -0.00002 -0.00002 -0.00010 -0.00012 1.95996 A9 1.96008 -0.00002 -0.00002 -0.00010 -0.00012 1.95996 A10 1.84182 0.00001 0.00003 0.00006 0.00009 1.84191 A11 1.84182 0.00001 0.00003 0.00006 0.00009 1.84191 A12 1.90612 0.00001 -0.00000 0.00007 0.00007 1.90619 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07821 0.00000 0.00002 0.00003 0.00004 -1.07817 D3 1.07821 -0.00000 -0.00002 -0.00003 -0.00004 1.07817 D4 -1.05603 0.00000 0.00001 0.00008 0.00009 -1.05594 D5 1.00735 0.00001 0.00002 0.00010 0.00013 1.00748 D6 -3.11941 0.00000 -0.00001 0.00005 0.00004 -3.11937 D7 1.05603 -0.00000 -0.00001 -0.00008 -0.00009 1.05594 D8 3.11941 -0.00000 0.00001 -0.00005 -0.00004 3.11937 D9 -1.00735 -0.00001 -0.00002 -0.00010 -0.00013 -1.00748 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.872246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8242 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2575 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2286 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2286 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2898 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2898 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.4551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5302 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3041 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.3041 -DE/DX = 0.0 ! ! A10 A(3,2,4) 105.5283 -DE/DX = 0.0 ! ! A11 A(3,2,5) 105.5283 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.2125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.777 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.777 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.506 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 57.717 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.7291 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.506 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.7291 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -57.717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002515 0.000000 -0.002586 2 6 0 -0.017003 0.000000 1.510678 3 17 0 1.673390 -0.000000 2.196344 4 1 0 -0.496782 0.886599 1.918870 5 1 0 -0.496782 -0.886599 1.918870 6 1 0 -1.032217 0.000000 -0.373424 7 1 0 0.501796 0.884942 -0.392710 8 1 0 0.501796 -0.884942 -0.392710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513333 0.000000 3 Cl 2.764769 1.824162 0.000000 4 H 2.173097 1.087596 2.360656 0.000000 5 H 2.173097 1.087596 2.360656 1.773197 0.000000 6 H 1.094443 2.140209 3.731489 2.515424 2.515424 7 H 1.090710 2.162211 2.976400 2.518047 3.078784 8 H 1.090710 2.162211 2.976400 3.078784 2.518047 6 7 8 6 H 0.000000 7 H 1.771070 0.000000 8 H 1.771070 1.769883 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506963 0.684263 0.000000 2 6 0 0.000000 0.822969 0.000000 3 17 0 -0.822163 -0.805409 0.000000 4 1 0 -0.367415 1.334647 0.886599 5 1 0 -0.367415 1.334647 -0.886599 6 1 0 1.961106 1.680034 0.000000 7 1 0 1.854356 0.149619 0.884942 8 1 0 1.854356 0.149619 -0.884942 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5700367 5.3629909 4.8632995 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53673 -10.23550 -10.17971 -9.45079 -7.21519 Alpha occ. eigenvalues -- -7.20571 -7.20564 -0.85530 -0.74945 -0.62693 Alpha occ. eigenvalues -- -0.48291 -0.45660 -0.41707 -0.38385 -0.37573 Alpha occ. eigenvalues -- -0.29987 -0.29829 Alpha virt. eigenvalues -- -0.00403 0.01084 0.02674 0.03873 0.04363 Alpha virt. eigenvalues -- 0.07204 0.07858 0.08116 0.09526 0.09716 Alpha virt. eigenvalues -- 0.11309 0.12155 0.15118 0.15357 0.17540 Alpha virt. eigenvalues -- 0.20021 0.22444 0.22852 0.23490 0.36838 Alpha virt. eigenvalues -- 0.37217 0.39692 0.40160 0.41846 0.46032 Alpha virt. eigenvalues -- 0.46356 0.46436 0.47425 0.49402 0.53162 Alpha virt. eigenvalues -- 0.53225 0.53537 0.59333 0.59814 0.60054 Alpha virt. eigenvalues -- 0.63905 0.68713 0.72530 0.77687 0.78458 Alpha virt. eigenvalues -- 0.84487 0.89393 0.91485 0.96292 1.04038 Alpha virt. eigenvalues -- 1.13658 1.16617 1.17618 1.23792 1.24430 Alpha virt. eigenvalues -- 1.30789 1.44343 1.61229 1.70240 1.70722 Alpha virt. eigenvalues -- 1.78440 1.89570 1.98494 2.10970 2.12503 Alpha virt. eigenvalues -- 2.21810 2.23054 2.24787 2.31035 2.34780 Alpha virt. eigenvalues -- 2.35077 2.36940 2.37625 2.40193 2.41437 Alpha virt. eigenvalues -- 2.44607 2.51529 2.53492 2.62011 2.65313 Alpha virt. eigenvalues -- 2.66905 2.73016 2.75401 2.78403 3.12068 Alpha virt. eigenvalues -- 3.18919 3.20817 3.22838 3.27726 3.34244 Alpha virt. eigenvalues -- 3.39215 3.40563 3.43841 3.49855 3.53426 Alpha virt. eigenvalues -- 3.75983 4.18129 4.20151 4.21418 4.43046 Alpha virt. eigenvalues -- 9.76124 23.81600 23.96551 25.89793 25.94812 Alpha virt. eigenvalues -- 26.88339 215.75295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021244 0.258367 -0.013245 -0.048032 -0.048032 0.403022 2 C 0.258367 5.031353 0.205038 0.417390 0.417390 -0.042885 3 Cl -0.013245 0.205038 16.955853 -0.048393 -0.048393 0.010481 4 H -0.048032 0.417390 -0.048393 0.582884 -0.043277 -0.002974 5 H -0.048032 0.417390 -0.048393 -0.043277 0.582884 -0.002974 6 H 0.403022 -0.042885 0.010481 -0.002974 -0.002974 0.568752 7 H 0.415755 -0.034196 -0.006173 -0.007723 0.007306 -0.027857 8 H 0.415755 -0.034196 -0.006173 0.007306 -0.007723 -0.027857 7 8 1 C 0.415755 0.415755 2 C -0.034196 -0.034196 3 Cl -0.006173 -0.006173 4 H -0.007723 0.007306 5 H 0.007306 -0.007723 6 H -0.027857 -0.027857 7 H 0.550717 -0.029911 8 H -0.029911 0.550717 Mulliken charges: 1 1 C -0.404835 2 C -0.218261 3 Cl -0.048996 4 H 0.142818 5 H 0.142818 6 H 0.122292 7 H 0.132081 8 H 0.132081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018380 2 C 0.067376 3 Cl -0.048996 Electronic spatial extent (au): = 286.4180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2015 Y= 1.9014 Z= 0.0000 Tot= 2.2492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2518 YY= -25.9998 ZZ= -26.6085 XY= -0.2499 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6317 YY= 0.6202 ZZ= 0.0115 XY= -0.2499 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7100 YYY= -1.3419 ZZZ= 0.0000 XYY= -1.7492 XXY= -0.4235 XXZ= -0.0000 XZZ= -0.2830 YZZ= 0.5666 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.2728 YYYY= -138.9816 ZZZZ= -43.9898 XXXY= -47.4735 XXXZ= -0.0000 YYYX= -43.3408 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.8919 XXZZ= -41.1368 YYZZ= -31.3734 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -18.2163 N-N= 1.020621809436D+02 E-N=-1.481545875683D+03 KE= 5.379731522838D+02 Symmetry A' KE= 4.881349916431D+02 Symmetry A" KE= 4.983816064067D+01 B after Tr= -0.049311 -0.000000 -0.029152 Rot= 0.999970 0.000000 -0.007779 -0.000000 Ang= -0.89 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Cl,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.51333308 B2=1.82416179 B3=1.08759629 B4=1.08759629 B5=1.09444326 B6=1.0907097 B7=1.0907097 A1=111.53018505 A2=112.30406991 A3=112.30406991 A4=109.25748522 A5=111.22855289 A6=111.22855289 D1=118.22303214 D2=-118.22303214 D3=180. D4=-60.50604028 D5=60.50604028 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Cl1\ESSELMAN\07-Jul -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5Cl chloroethane\\0,1\C,- 0.0025150253,0.,-0.0025858021\C,-0.0170032021,0.,1.5106779198\Cl,1.673 3896401,0.,2.196344227\H,-0.4967820855,0.8865986517,1.9188699618\H,-0. 4967820855,-0.8865986517,1.9188699618\H,-1.032216647,0.,-0.3734235248\ H,0.5017957317,0.8849416037,-0.3927097051\H,0.5017957317,-0.8849416037 ,-0.3927097051\\Version=ES64L-G16RevC.01\State=1-A'\HF=-539.4839649\RM SD=5.781e-09\RMSF=2.455e-05\Dipole=-0.784371,0.,-0.4096762\Quadrupole= 0.4244164,0.0085648,-0.4329812,0.,-0.2594876,0.\PG=CS [SG(C2H1Cl1),X(H 4)]\\@ The archive entry for this job was punched. THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 2 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:03:40 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/392031/Gau-2619195.chk" ------------------- C2H5Cl chloroethane ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0025150253,0.,-0.0025858021 C,0,-0.0170032021,0.,1.5106779198 Cl,0,1.6733896401,0.,2.196344227 H,0,-0.4967820855,0.8865986517,1.9188699618 H,0,-0.4967820855,-0.8865986517,1.9188699618 H,0,-1.032216647,0.,-0.3734235248 H,0,0.5017957317,0.8849416037,-0.3927097051 H,0,0.5017957317,-0.8849416037,-0.3927097051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8242 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0876 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.2575 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.2286 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.2286 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2898 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.2898 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.4551 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5302 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.3041 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.3041 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 105.5283 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 105.5283 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.2125 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.777 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.777 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.506 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 57.717 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -178.7291 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.506 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 178.7291 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -57.717 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 -0.002515 0.000000 -0.002586 2 6 0 -0.017003 0.000000 1.510678 3 17 0 1.673390 -0.000000 2.196344 4 1 0 -0.496782 0.886599 1.918870 5 1 0 -0.496782 -0.886599 1.918870 6 1 0 -1.032217 0.000000 -0.373424 7 1 0 0.501796 0.884942 -0.392710 8 1 0 0.501796 -0.884942 -0.392710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513333 0.000000 3 Cl 2.764769 1.824162 0.000000 4 H 2.173097 1.087596 2.360656 0.000000 5 H 2.173097 1.087596 2.360656 1.773197 0.000000 6 H 1.094443 2.140209 3.731489 2.515424 2.515424 7 H 1.090710 2.162211 2.976400 2.518047 3.078784 8 H 1.090710 2.162211 2.976400 3.078784 2.518047 6 7 8 6 H 0.000000 7 H 1.771070 0.000000 8 H 1.771070 1.769883 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506963 0.684263 -0.000000 2 6 0 -0.000000 0.822969 0.000000 3 17 0 -0.822163 -0.805409 0.000000 4 1 0 -0.367415 1.334647 0.886599 5 1 0 -0.367415 1.334647 -0.886599 6 1 0 1.961106 1.680034 -0.000000 7 1 0 1.854356 0.149619 0.884942 8 1 0 1.854356 0.149619 -0.884942 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5700367 5.3629909 4.8632995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 119 basis functions, 183 primitive gaussians, 125 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0621809436 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 1.44D-04 NBF= 80 39 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 80 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/392031/Gau-2619195.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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=40734630. 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) = -539.483964932 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 119 NOA= 17 NOB= 17 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.36550257D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=40686257. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.26D-15 4.76D-09 XBig12= 2.97D+01 2.00D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.26D-15 4.76D-09 XBig12= 3.61D+00 4.91D-01. 21 vectors produced by pass 2 Test12= 8.26D-15 4.76D-09 XBig12= 7.61D-02 8.72D-02. 21 vectors produced by pass 3 Test12= 8.26D-15 4.76D-09 XBig12= 2.14D-04 3.87D-03. 21 vectors produced by pass 4 Test12= 8.26D-15 4.76D-09 XBig12= 3.36D-07 1.24D-04. 14 vectors produced by pass 5 Test12= 8.26D-15 4.76D-09 XBig12= 4.29D-10 3.87D-06. 5 vectors produced by pass 6 Test12= 8.26D-15 4.76D-09 XBig12= 4.30D-13 1.01D-07. 1 vectors produced by pass 7 Test12= 8.26D-15 4.76D-09 XBig12= 8.56D-16 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 125 with 21 vectors. Isotropic polarizability for W= 0.000000 39.17 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53673 -10.23550 -10.17971 -9.45079 -7.21519 Alpha occ. eigenvalues -- -7.20571 -7.20564 -0.85530 -0.74945 -0.62693 Alpha occ. eigenvalues -- -0.48291 -0.45660 -0.41707 -0.38385 -0.37573 Alpha occ. eigenvalues -- -0.29987 -0.29829 Alpha virt. eigenvalues -- -0.00403 0.01084 0.02674 0.03873 0.04363 Alpha virt. eigenvalues -- 0.07204 0.07858 0.08116 0.09526 0.09716 Alpha virt. eigenvalues -- 0.11309 0.12155 0.15118 0.15357 0.17540 Alpha virt. eigenvalues -- 0.20021 0.22444 0.22852 0.23490 0.36838 Alpha virt. eigenvalues -- 0.37217 0.39692 0.40160 0.41846 0.46032 Alpha virt. eigenvalues -- 0.46356 0.46436 0.47425 0.49402 0.53162 Alpha virt. eigenvalues -- 0.53225 0.53537 0.59333 0.59814 0.60054 Alpha virt. eigenvalues -- 0.63905 0.68713 0.72530 0.77687 0.78458 Alpha virt. eigenvalues -- 0.84487 0.89393 0.91485 0.96292 1.04038 Alpha virt. eigenvalues -- 1.13658 1.16617 1.17618 1.23792 1.24430 Alpha virt. eigenvalues -- 1.30789 1.44343 1.61229 1.70240 1.70722 Alpha virt. eigenvalues -- 1.78440 1.89570 1.98494 2.10970 2.12503 Alpha virt. eigenvalues -- 2.21810 2.23054 2.24787 2.31035 2.34780 Alpha virt. eigenvalues -- 2.35077 2.36940 2.37625 2.40193 2.41437 Alpha virt. eigenvalues -- 2.44607 2.51529 2.53492 2.62011 2.65313 Alpha virt. eigenvalues -- 2.66905 2.73016 2.75401 2.78403 3.12068 Alpha virt. eigenvalues -- 3.18919 3.20817 3.22838 3.27726 3.34244 Alpha virt. eigenvalues -- 3.39215 3.40563 3.43841 3.49855 3.53426 Alpha virt. eigenvalues -- 3.75983 4.18129 4.20151 4.21418 4.43046 Alpha virt. eigenvalues -- 9.76124 23.81600 23.96551 25.89793 25.94812 Alpha virt. eigenvalues -- 26.88339 215.75295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021244 0.258367 -0.013245 -0.048032 -0.048032 0.403022 2 C 0.258367 5.031353 0.205039 0.417390 0.417390 -0.042885 3 Cl -0.013245 0.205039 16.955853 -0.048393 -0.048393 0.010481 4 H -0.048032 0.417390 -0.048393 0.582884 -0.043277 -0.002974 5 H -0.048032 0.417390 -0.048393 -0.043277 0.582884 -0.002974 6 H 0.403022 -0.042885 0.010481 -0.002974 -0.002974 0.568752 7 H 0.415755 -0.034196 -0.006173 -0.007723 0.007306 -0.027857 8 H 0.415755 -0.034196 -0.006173 0.007306 -0.007723 -0.027857 7 8 1 C 0.415755 0.415755 2 C -0.034196 -0.034196 3 Cl -0.006173 -0.006173 4 H -0.007723 0.007306 5 H 0.007306 -0.007723 6 H -0.027857 -0.027857 7 H 0.550717 -0.029911 8 H -0.029911 0.550717 Mulliken charges: 1 1 C -0.404834 2 C -0.218261 3 Cl -0.048996 4 H 0.142818 5 H 0.142818 6 H 0.122292 7 H 0.132081 8 H 0.132081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018380 2 C 0.067375 3 Cl -0.048996 APT charges: 1 1 C 0.006707 2 C 0.400933 3 Cl -0.349241 4 H -0.029297 5 H -0.029297 6 H -0.010622 7 H 0.005409 8 H 0.005409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006903 2 C 0.342338 3 Cl -0.349241 Electronic spatial extent (au): = 286.4180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2015 Y= 1.9014 Z= -0.0000 Tot= 2.2492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2518 YY= -25.9998 ZZ= -26.6085 XY= -0.2499 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6317 YY= 0.6202 ZZ= 0.0115 XY= -0.2499 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7100 YYY= -1.3419 ZZZ= -0.0000 XYY= -1.7492 XXY= -0.4235 XXZ= -0.0000 XZZ= -0.2830 YZZ= 0.5666 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.2728 YYYY= -138.9816 ZZZZ= -43.9898 XXXY= -47.4735 XXXZ= -0.0000 YYYX= -43.3408 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.8919 XXZZ= -41.1368 YYZZ= -31.3734 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -18.2163 N-N= 1.020621809436D+02 E-N=-1.481545876538D+03 KE= 5.379731526272D+02 Symmetry A' KE= 4.881349918775D+02 Symmetry A" KE= 4.983816074970D+01 Exact polarizability: 41.584 6.418 42.583 0.000 -0.000 33.352 Approx polarizability: 53.431 8.006 61.693 -0.000 -0.000 48.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0032 0.0050 0.0057 2.8193 4.3019 10.2360 Low frequencies --- 257.3539 328.3034 645.6861 Diagonal vibrational polarizability: 1.9224299 2.3910801 0.3241223 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" A' A' Frequencies -- 257.3538 328.3034 645.6861 Red. masses -- 1.0917 3.2349 4.8715 Frc consts -- 0.0426 0.2054 1.1966 IR Inten -- 0.0524 2.8728 32.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.20 -0.21 0.00 0.10 0.05 -0.00 2 6 0.00 -0.00 -0.07 -0.15 0.13 -0.00 0.10 0.46 0.00 3 17 -0.00 -0.00 0.03 0.15 0.05 0.00 -0.07 -0.18 -0.00 4 1 -0.03 0.05 -0.11 -0.13 0.13 0.01 -0.00 0.30 0.04 5 1 0.03 -0.05 -0.11 -0.13 0.13 -0.01 -0.00 0.30 -0.04 6 1 -0.00 0.00 0.61 0.17 -0.39 0.00 0.63 -0.19 0.00 7 1 -0.11 -0.48 -0.24 -0.41 -0.36 -0.01 -0.18 -0.15 -0.01 8 1 0.11 0.48 -0.24 -0.41 -0.36 0.01 -0.18 -0.15 0.01 4 5 6 A" A' A" Frequencies -- 791.2252 977.2620 1074.3695 Red. masses -- 1.1086 1.9734 1.2347 Frc consts -- 0.4089 1.1104 0.8397 IR Inten -- 2.9535 21.9636 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.20 0.08 -0.00 0.00 -0.00 -0.08 2 6 -0.00 -0.00 0.09 -0.19 -0.07 0.00 -0.00 0.00 0.11 3 17 -0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.02 4 1 -0.35 0.33 -0.25 -0.36 -0.15 -0.02 0.24 0.54 -0.09 5 1 0.35 -0.33 -0.25 -0.36 -0.15 0.02 -0.24 -0.54 -0.09 6 1 -0.00 0.00 -0.17 0.71 -0.17 -0.00 -0.00 0.00 0.20 7 1 0.39 -0.08 -0.18 -0.04 -0.18 -0.06 -0.31 0.08 0.10 8 1 -0.39 0.08 -0.18 -0.04 -0.18 0.06 0.31 -0.08 0.10 7 8 9 A' A" A' Frequencies -- 1085.2369 1275.0447 1313.1781 Red. masses -- 1.9850 1.2173 1.2182 Frc consts -- 1.3774 1.1660 1.2377 IR Inten -- 0.7766 0.5126 38.3966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.16 -0.00 0.00 0.00 0.11 -0.00 0.06 -0.00 2 6 0.19 -0.10 0.00 -0.00 0.00 -0.08 -0.09 -0.08 0.00 3 17 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 4 1 0.03 -0.22 -0.01 0.56 0.20 0.05 0.51 0.45 -0.04 5 1 0.03 -0.22 0.01 -0.56 -0.20 0.05 0.51 0.45 0.04 6 1 0.46 -0.13 0.00 0.00 0.00 -0.19 0.18 -0.03 0.00 7 1 -0.50 -0.19 -0.06 0.31 -0.11 -0.08 -0.04 -0.09 -0.07 8 1 -0.50 -0.19 0.06 -0.31 0.11 -0.08 -0.04 -0.09 0.07 10 11 12 A' A" A' Frequencies -- 1416.3925 1484.7711 1492.2082 Red. masses -- 1.2325 1.0369 1.0906 Frc consts -- 1.4568 1.3468 1.4308 IR Inten -- 5.8048 9.2922 1.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.00 -0.00 0.00 -0.05 0.01 -0.01 -0.00 2 6 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.07 0.05 -0.00 3 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.05 0.02 0.04 -0.02 0.00 0.37 -0.40 0.41 5 1 0.00 -0.05 -0.02 -0.04 0.02 0.00 0.37 -0.40 -0.41 6 1 0.54 -0.29 0.00 -0.00 0.00 0.70 0.08 -0.03 0.00 7 1 0.50 0.15 -0.15 0.35 0.35 0.05 -0.08 0.12 0.11 8 1 0.50 0.15 0.15 -0.35 -0.35 0.05 -0.08 0.12 -0.11 13 14 15 A' A' A' Frequencies -- 1501.4559 3027.5505 3080.2021 Red. masses -- 1.0521 1.0390 1.0687 Frc consts -- 1.3974 5.6113 5.9738 IR Inten -- 3.4841 17.4928 2.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 -0.05 -0.02 0.00 -0.01 0.05 -0.00 2 6 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.00 3 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.04 0.13 -0.11 0.00 -0.01 -0.01 -0.19 0.26 0.49 5 1 -0.04 0.13 0.11 0.00 -0.01 0.01 -0.19 0.26 -0.49 6 1 0.28 -0.16 0.00 0.32 0.71 0.00 -0.14 -0.30 -0.00 7 1 -0.20 0.48 0.38 0.13 -0.22 0.36 0.10 -0.15 0.27 8 1 -0.20 0.48 -0.38 0.13 -0.22 -0.36 0.10 -0.15 -0.27 16 17 18 A' A" A" Frequencies -- 3095.0629 3106.9451 3142.7252 Red. masses -- 1.0835 1.1042 1.1107 Frc consts -- 6.1153 6.2802 6.4636 IR Inten -- 30.9763 6.2905 13.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.04 2 6 0.02 -0.03 0.00 0.00 -0.00 0.04 0.00 -0.00 -0.09 3 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.14 0.18 0.34 0.09 -0.12 -0.21 -0.23 0.30 0.53 5 1 -0.14 0.18 -0.34 -0.09 0.12 -0.21 0.23 -0.30 0.53 6 1 0.22 0.46 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 -0.14 0.21 -0.37 0.21 -0.33 0.53 0.09 -0.13 0.21 8 1 -0.14 0.21 0.37 -0.21 0.33 0.53 -0.09 0.13 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 64.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 57.166269 336.517671 371.093988 X 0.788340 -0.615240 0.000000 Y 0.615240 0.788340 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.51512 0.25738 0.23340 Rotational constants (GHZ): 31.57004 5.36299 4.86330 Zero-point vibrational energy 174026.6 (Joules/Mol) 41.59335 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.27 472.36 929.00 1138.40 1406.06 (Kelvin) 1545.78 1561.41 1834.50 1889.37 2037.87 2136.25 2146.95 2160.26 4355.97 4431.72 4453.11 4470.20 4521.68 Zero-point correction= 0.066283 (Hartree/Particle) Thermal correction to Energy= 0.070335 Thermal correction to Enthalpy= 0.071279 Thermal correction to Gibbs Free Energy= 0.040035 Sum of electronic and zero-point Energies= -539.417682 Sum of electronic and thermal Energies= -539.413630 Sum of electronic and thermal Enthalpies= -539.412686 Sum of electronic and thermal Free Energies= -539.443930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.136 12.565 65.758 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 23.483 Vibrational 42.358 6.603 3.887 Vibration 1 0.667 1.750 1.680 Vibration 2 0.712 1.619 1.268 Q Log10(Q) Ln(Q) Total Bot 0.384745D-18 -18.414827 -42.401706 Total V=0 0.118390D+13 12.073314 27.799832 Vib (Bot) 0.631985D-30 -30.199294 -69.536443 Vib (Bot) 1 0.755703D+00 -0.121649 -0.280106 Vib (Bot) 2 0.569719D+00 -0.244340 -0.562613 Vib (V=0) 0.194468D+01 0.288847 0.665095 Vib (V=0) 1 0.140614D+01 0.148028 0.340848 Vib (V=0) 2 0.125801D+01 0.099684 0.229531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201282D+08 7.303805 16.817633 Rotational 0.302455D+05 4.480661 10.317104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042428 0.000000000 -0.000084832 2 6 0.000010138 0.000000000 0.000018289 3 17 0.000002205 0.000000000 0.000000625 4 1 0.000005110 -0.000010781 -0.000019456 5 1 0.000005110 0.000010781 -0.000019456 6 1 0.000014243 -0.000000000 0.000027441 7 1 0.000002811 -0.000003433 0.000038695 8 1 0.000002811 0.000003433 0.000038695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084832 RMS 0.000024555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039317 RMS 0.000018274 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. ITU= 0 Eigenvalues --- 0.00280 0.04233 0.04387 0.04523 0.06007 Eigenvalues --- 0.11825 0.12285 0.12477 0.13498 0.17355 Eigenvalues --- 0.19946 0.21983 0.30454 0.33103 0.33598 Eigenvalues --- 0.33989 0.34448 0.34793 Angle between quadratic step and forces= 25.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014899 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.88D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85979 -0.00002 0.00000 0.00004 0.00004 2.85983 R2 2.06820 -0.00002 0.00000 -0.00009 -0.00009 2.06811 R3 2.06114 -0.00002 0.00000 -0.00005 -0.00005 2.06109 R4 2.06114 -0.00002 0.00000 -0.00005 -0.00005 2.06109 R5 3.44717 0.00000 0.00000 -0.00004 -0.00004 3.44713 R6 2.05526 -0.00002 0.00000 -0.00005 -0.00005 2.05521 R7 2.05526 -0.00002 0.00000 -0.00005 -0.00005 2.05521 A1 1.90690 -0.00001 0.00000 -0.00009 -0.00009 1.90681 A2 1.94130 -0.00004 0.00000 -0.00030 -0.00030 1.94100 A3 1.94130 -0.00004 0.00000 -0.00030 -0.00030 1.94100 A4 1.89001 0.00003 0.00000 0.00027 0.00027 1.89028 A5 1.89001 0.00003 0.00000 0.00027 0.00027 1.89028 A6 1.89290 0.00004 0.00000 0.00019 0.00019 1.89308 A7 1.94657 0.00001 0.00000 0.00003 0.00003 1.94660 A8 1.96008 -0.00002 0.00000 -0.00010 -0.00010 1.95997 A9 1.96008 -0.00002 0.00000 -0.00010 -0.00010 1.95997 A10 1.84182 0.00001 0.00000 0.00006 0.00006 1.84188 A11 1.84182 0.00001 0.00000 0.00006 0.00006 1.84188 A12 1.90612 0.00001 0.00000 0.00007 0.00007 1.90619 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07821 0.00000 0.00000 0.00003 0.00003 -1.07818 D3 1.07821 -0.00000 0.00000 -0.00003 -0.00003 1.07818 D4 -1.05603 0.00000 0.00000 0.00009 0.00009 -1.05594 D5 1.00735 0.00001 0.00000 0.00012 0.00012 1.00747 D6 -3.11941 0.00000 0.00000 0.00006 0.00006 -3.11936 D7 1.05603 -0.00000 0.00000 -0.00009 -0.00009 1.05594 D8 3.11941 -0.00000 0.00000 -0.00006 -0.00006 3.11936 D9 -1.00735 -0.00001 0.00000 -0.00012 -0.00012 -1.00747 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.004642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8242 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2575 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2286 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2286 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2898 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2898 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.4551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5302 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3041 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.3041 -DE/DX = 0.0 ! ! A10 A(3,2,4) 105.5283 -DE/DX = 0.0 ! ! A11 A(3,2,5) 105.5283 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.2125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.777 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.777 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.506 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 57.717 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.7291 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.506 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.7291 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -57.717 -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 0.884914D+00 0.224923D+01 0.750262D+01 x -0.784371D+00 -0.199367D+01 -0.665018D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.409677D+00 -0.104130D+01 -0.347339D+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 0.391728D+02 0.580481D+01 0.645872D+01 aniso 0.141615D+02 0.209852D+01 0.233492D+01 xx 0.436264D+02 0.646476D+01 0.719302D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.333516D+02 0.494219D+01 0.549893D+01 zx 0.624929D+01 0.926050D+00 0.103037D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.405404D+02 0.600746D+01 0.668421D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00213096 -0.00000000 0.00647493 6 -2.54528688 0.00000000 -1.29315303 17 -2.21493039 0.00000000 -4.72445298 1 -3.64875555 -1.67542863 -0.84662660 1 -3.64875555 1.67542863 -0.84662660 1 -0.27755561 -0.00000000 2.05567440 1 1.09679717 -1.67229727 -0.49694993 1 1.09679717 1.67229727 -0.49694993 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.884914D+00 0.224923D+01 0.750262D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.884914D+00 0.224923D+01 0.750262D+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 0.391728D+02 0.580481D+01 0.645872D+01 aniso 0.141615D+02 0.209852D+01 0.233492D+01 xx 0.360729D+02 0.534546D+01 0.594762D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.333516D+02 0.494219D+01 0.549893D+01 zx 0.230412D+01 0.341435D+00 0.379898D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.480938D+02 0.712677D+01 0.792960D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5Cl1\ESSELMAN\07-Jul -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H5Cl chloroethane\\0,1\C,-0.0025150253,0.,-0.002585802 1\C,-0.0170032021,0.,1.5106779198\Cl,1.6733896401,0.,2.196344227\H,-0. 4967820855,0.8865986517,1.9188699618\H,-0.4967820855,-0.8865986517,1.9 188699618\H,-1.032216647,0.,-0.3734235248\H,0.5017957317,0.8849416037, 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THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 2 minutes 25.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:03:49 2026.