Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2ClCH2Cl Gauche\wl4015_c2h4cl2_opt_c2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ CH3ClCH3Cl gauche optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38235 -0.65412 0.89435 C -0.38235 0.65412 0.89435 H 1.45766 -0.48839 0.82275 H 0.15986 -1.19678 1.81645 H -1.45766 0.48839 0.82275 H -0.15986 1.19678 1.81645 Cl -0.08103 -1.74514 -0.4709 Cl 0.08103 1.74514 -0.4709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 estimate D2E/DX2 ! ! R2 R(1,3) 1.0904 estimate D2E/DX2 ! ! R3 R(1,4) 1.0928 estimate D2E/DX2 ! ! R4 R(1,7) 1.808 estimate D2E/DX2 ! ! R5 R(2,5) 1.0904 estimate D2E/DX2 ! ! R6 R(2,6) 1.0928 estimate D2E/DX2 ! ! R7 R(2,8) 1.808 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4974 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0238 estimate D2E/DX2 ! ! A3 A(2,1,7) 113.0558 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3704 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.1504 estimate D2E/DX2 ! ! A6 A(4,1,7) 106.5775 estimate D2E/DX2 ! ! A7 A(1,2,5) 111.4974 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.0238 estimate D2E/DX2 ! ! A9 A(1,2,8) 113.0558 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.3704 estimate D2E/DX2 ! ! A11 A(5,2,8) 107.1504 estimate D2E/DX2 ! ! A12 A(6,2,8) 106.5775 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 171.9055 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -67.2396 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 51.1032 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -67.2396 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 53.6153 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 171.9581 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 51.1032 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 171.9581 estimate D2E/DX2 ! ! D9 D(7,1,2,8) -69.6991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.382353 -0.654117 0.894353 2 6 0 -0.382353 0.654117 0.894353 3 1 0 1.457659 -0.488392 0.822750 4 1 0 0.159857 -1.196780 1.816449 5 1 0 -1.457659 0.488392 0.822750 6 1 0 -0.159857 1.196780 1.816449 7 17 0 -0.081026 -1.745145 -0.470901 8 17 0 0.081026 1.745145 -0.470901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515339 0.000000 3 H 1.090355 2.167048 0.000000 4 H 1.092817 2.137773 1.781444 0.000000 5 H 2.167048 1.090355 3.074603 2.538424 0.000000 6 H 2.137773 1.092817 2.538424 2.414818 1.781444 7 Cl 1.808032 2.776900 2.370762 2.364466 2.925293 8 Cl 2.776900 1.808032 2.925293 3.727346 2.370762 6 7 8 6 H 0.000000 7 Cl 3.727346 0.000000 8 Cl 2.364466 3.494050 0.000000 Stoichiometry C2H4Cl2 Framework group C2[X(C2H4Cl2)] Deg. of freedom 10 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 -0.297861 0.696664 0.894353 2 6 0 0.297861 -0.696664 0.894353 3 1 0 -1.385437 0.666228 0.822750 4 1 0 -0.009477 1.207372 1.816449 5 1 0 1.385437 -0.666228 0.822750 6 1 0 0.009477 -1.207372 1.816449 7 17 0 0.297861 1.721446 -0.470901 8 17 0 -0.297861 -1.721446 -0.470901 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9843865 2.1511332 1.8788161 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A symmetry. There are 44 symmetry adapted cartesian basis functions of B symmetry. There are 44 symmetry adapted basis functions of A symmetry. There are 44 symmetry adapted basis functions of B symmetry. 88 basis functions, 188 primitive gaussians, 88 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0367995851 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 5.06D-03 NBF= 44 44 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44 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 (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=11557498. 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) = -999.021579471 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54204-101.54203 -10.26788 -10.26764 -9.45855 Alpha occ. eigenvalues -- -9.45854 -7.22271 -7.22270 -7.21262 -7.21261 Alpha occ. eigenvalues -- -7.21241 -7.21240 -0.88586 -0.83933 -0.73685 Alpha occ. eigenvalues -- -0.62836 -0.49670 -0.48658 -0.44533 -0.40656 Alpha occ. eigenvalues -- -0.39885 -0.31337 -0.30825 -0.30174 -0.29893 Alpha virt. eigenvalues -- 0.00573 0.02798 0.08286 0.11881 0.13949 Alpha virt. eigenvalues -- 0.14447 0.18252 0.35595 0.39764 0.41739 Alpha virt. eigenvalues -- 0.43727 0.44001 0.45445 0.46002 0.49511 Alpha virt. eigenvalues -- 0.52456 0.53328 0.58405 0.58639 0.61408 Alpha virt. eigenvalues -- 0.67819 0.80456 0.80926 0.83394 0.84187 Alpha virt. eigenvalues -- 0.87071 0.88561 0.89025 0.89148 0.91075 Alpha virt. eigenvalues -- 0.93056 0.98588 1.02590 1.06932 1.09403 Alpha virt. eigenvalues -- 1.21983 1.39284 1.41799 1.48692 1.71498 Alpha virt. eigenvalues -- 1.77692 1.84800 2.02016 2.02734 2.06088 Alpha virt. eigenvalues -- 2.06319 2.22517 2.23722 2.34947 2.49235 Alpha virt. eigenvalues -- 2.52206 2.57998 2.63845 2.78761 2.80122 Alpha virt. eigenvalues -- 3.21802 3.22536 3.36340 3.45377 4.15116 Alpha virt. eigenvalues -- 4.25284 4.33411 4.49046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103595 0.312644 0.383274 0.368763 -0.037869 -0.030893 2 C 0.312644 5.103595 -0.037869 -0.030893 0.383274 0.368763 3 H 0.383274 -0.037869 0.552243 -0.030682 0.005090 -0.002036 4 H 0.368763 -0.030893 -0.030682 0.573872 -0.002036 -0.001936 5 H -0.037869 0.383274 0.005090 -0.002036 0.552243 -0.030682 6 H -0.030893 0.368763 -0.002036 -0.001936 -0.030682 0.573872 7 Cl 0.238490 -0.062618 -0.046610 -0.046725 -0.000424 0.004904 8 Cl -0.062618 0.238490 -0.000424 0.004904 -0.046610 -0.046725 7 8 1 C 0.238490 -0.062618 2 C -0.062618 0.238490 3 H -0.046610 -0.000424 4 H -0.046725 0.004904 5 H -0.000424 -0.046610 6 H 0.004904 -0.046725 7 Cl 16.976253 0.003093 8 Cl 0.003093 16.976253 Mulliken charges: 1 1 C -0.275385 2 C -0.275385 3 H 0.177014 4 H 0.164734 5 H 0.177014 6 H 0.164734 7 Cl -0.066363 8 Cl -0.066363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066363 2 C 0.066363 7 Cl -0.066363 8 Cl -0.066363 Electronic spatial extent (au): = 597.4656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9271 Tot= 2.9271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2899 YY= -42.3702 ZZ= -35.2060 XY= -1.2919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9988 YY= -4.0815 ZZ= 3.0827 XY= -1.2919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2784 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1935 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3049 XYZ= -1.6628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7897 YYYY= -552.5107 ZZZZ= -145.1885 XXXY= -31.8498 XXXZ= 0.0000 YYYX= -26.5396 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.9942 XXZZ= -37.9158 YYZZ= -104.1775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3706 N-N= 2.000367995851D+02 E-N=-2.769276042838D+03 KE= 9.954178927375D+02 Symmetry A KE= 4.987674067199D+02 Symmetry B KE= 4.966504860176D+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 -0.000030323 -0.000067340 -0.000041658 2 6 0.000030323 0.000067340 -0.000041658 3 1 -0.000029624 0.000008524 0.000010252 4 1 0.000021782 0.000020822 0.000004541 5 1 0.000029624 -0.000008524 0.000010252 6 1 -0.000021782 -0.000020822 0.000004541 7 17 0.000011682 0.000026558 0.000026864 8 17 -0.000011682 -0.000026558 0.000026864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067340 RMS 0.000029912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039305 RMS 0.000016676 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.05487 0.05487 0.06004 0.06004 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22337 Eigenvalues --- 0.22337 0.25494 0.25494 0.30820 0.34489 Eigenvalues --- 0.34489 0.34772 0.34772 RFO step: Lambda=-6.74040982D-08 EMin= 5.63046430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028324 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.36D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86358 0.00000 0.00000 -0.00001 -0.00001 2.86356 R2 2.06047 -0.00003 0.00000 -0.00008 -0.00008 2.06039 R3 2.06512 -0.00001 0.00000 -0.00003 -0.00003 2.06509 R4 3.41669 -0.00004 0.00000 -0.00015 -0.00015 3.41653 R5 2.06047 -0.00003 0.00000 -0.00008 -0.00008 2.06039 R6 2.06512 -0.00001 0.00000 -0.00003 -0.00003 2.06509 R7 3.41669 -0.00004 0.00000 -0.00015 -0.00015 3.41653 A1 1.94600 -0.00002 0.00000 -0.00019 -0.00019 1.94580 A2 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A3 1.97320 0.00001 0.00000 0.00006 0.00006 1.97326 A4 1.90887 0.00000 0.00000 -0.00013 -0.00013 1.90875 A5 1.87013 0.00001 0.00000 0.00006 0.00006 1.87019 A6 1.86013 0.00001 0.00000 0.00021 0.00021 1.86034 A7 1.94600 -0.00002 0.00000 -0.00019 -0.00019 1.94580 A8 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A9 1.97320 0.00001 0.00000 0.00006 0.00006 1.97326 A10 1.90887 0.00000 0.00000 -0.00013 -0.00013 1.90875 A11 1.87013 0.00001 0.00000 0.00006 0.00006 1.87019 A12 1.86013 0.00001 0.00000 0.00021 0.00021 1.86034 D1 3.00032 0.00001 0.00000 -0.00033 -0.00033 2.99998 D2 -1.17355 -0.00001 0.00000 -0.00062 -0.00062 -1.17417 D3 0.89192 0.00001 0.00000 -0.00032 -0.00032 0.89160 D4 -1.17355 -0.00001 0.00000 -0.00062 -0.00062 -1.17417 D5 0.93576 -0.00003 0.00000 -0.00090 -0.00090 0.93486 D6 3.00124 -0.00001 0.00000 -0.00060 -0.00060 3.00063 D7 0.89192 0.00001 0.00000 -0.00032 -0.00032 0.89160 D8 3.00124 -0.00001 0.00000 -0.00060 -0.00060 3.00063 D9 -1.21648 0.00001 0.00000 -0.00030 -0.00030 -1.21678 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-3.370135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,7) 1.808 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,8) 1.808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.4974 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0238 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.0558 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3704 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.1504 -DE/DX = 0.0 ! ! A6 A(4,1,7) 106.5775 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.4974 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.0238 -DE/DX = 0.0 ! ! A9 A(1,2,8) 113.0558 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.3704 -DE/DX = 0.0 ! ! A11 A(5,2,8) 107.1504 -DE/DX = 0.0 ! ! A12 A(6,2,8) 106.5775 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 171.9055 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -67.2396 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 51.1032 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -67.2396 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 53.6153 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 171.9581 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 51.1032 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 171.9581 -DE/DX = 0.0 ! ! D9 D(7,1,2,8) -69.6991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382353 -0.654117 0.894353 2 6 0 -0.382353 0.654117 0.894353 3 1 0 1.457659 -0.488392 0.822750 4 1 0 0.159857 -1.196780 1.816449 5 1 0 -1.457659 0.488392 0.822750 6 1 0 -0.159857 1.196780 1.816449 7 17 0 -0.081026 -1.745145 -0.470901 8 17 0 0.081026 1.745145 -0.470901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515339 0.000000 3 H 1.090355 2.167048 0.000000 4 H 1.092817 2.137773 1.781444 0.000000 5 H 2.167048 1.090355 3.074603 2.538424 0.000000 6 H 2.137773 1.092817 2.538424 2.414818 1.781444 7 Cl 1.808032 2.776900 2.370762 2.364466 2.925293 8 Cl 2.776900 1.808032 2.925293 3.727346 2.370762 6 7 8 6 H 0.000000 7 Cl 3.727346 0.000000 8 Cl 2.364466 3.494050 0.000000 Stoichiometry C2H4Cl2 Framework group C2[X(C2H4Cl2)] Deg. of freedom 10 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 -0.297861 0.696664 0.894353 2 6 0 0.297861 -0.696664 0.894353 3 1 0 -1.385437 0.666228 0.822750 4 1 0 -0.009477 1.207372 1.816449 5 1 0 1.385437 -0.666228 0.822750 6 1 0 0.009477 -1.207372 1.816449 7 17 0 0.297861 1.721446 -0.470901 8 17 0 -0.297861 -1.721446 -0.470901 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9843865 2.1511332 1.8788161 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|C2H4Cl2|WL4015|0 3-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||CH3ClCH3Cl gauche optimisation||0,1|C,0.38235273,-0.6541171, 0.89435315|C,-0.38235273,0.6541171324,0.8943531263|H,1.45765877,-0.488 39226,0.82275034|H,0.1598565,-1.19678011,1.81644909|H,-1.45765877,0.48 83922898,0.8227503223|H,-0.1598565,1.1967801757,1.8164490467|Cl,-0.081 02621,-1.74514497,-0.47090097|Cl,0.08102621,1.745144953,-0.4709010331| |Version=EM64W-G09RevD.01|State=1-A|HF=-999.0215795|RMSD=1.390e-009|RM SF=2.991e-005|Dipole=0.,0.,1.151621|Quadrupole=0.9214297,-3.2133386,2. 2919089,-0.4636802,0.,0.|PG=C02 [X(C2H4Cl2)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:00:58 2018.